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

• ChemBase编号: 352621
• 分子式: C31H43ClFN5O2
• 平均质量: 572.1568232
• 单一同位素质量: 571.30893154
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCCN2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl)NCCN1CCOCC1
• InChI: InChI=1S/C31H43ClFN5O2/c32-27-6-2-1-5-25(27)23-36-13-11-29(37-15-17-38(18-16-37)30-8-4-3-7-28(30)33)26(24-36)9-10-31(39)34-12-14-35-19-21-40-22-20-35/h1-8,26,29H,9-24H2,(H,34,39)/t26-,29+/m0/s1
• InChIKey: BUGWSXIKHRRAFF-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)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-chlorophenyl)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-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.220334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8724777
• LogD (pH = 7.4): 2.3766448
• Log P: 3.6915317
• 摩尔折射率: 160.7179 cm^3
• 极化性: 61.869125 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.03
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 10