3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 755697
• 分子式: C33H48FN5O4
• 平均质量: 597.7637232
• 单一同位素质量: 597.36903326
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)NCCN2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)NCCN1CCOCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H48FN5O4/c1-41-31-9-5-6-27(33(31)42-2)25-37-14-12-29(38-16-18-39(19-17-38)30-8-4-3-7-28(30)34)26(24-37)10-11-32(40)35-13-15-36-20-22-43-23-21-36/h3-9,26,29H,10-25H2,1-2H3,(H,35,40)/t26-,29+/m0/s1
• InChIKey: JZROWJUZHDMKRK-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.592893
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8735619
• LogD (pH = 7.4): 1.4182425
• Log P: 2.7721446
• 摩尔折射率: 168.8395 cm^3
• 极化性: 65.04152 Å^3
• 极化表面积: 69.75 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.01
• 极化表面积: 69.75 Å^2
• 可自由旋转的化学键: 10