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

• ChemBase编号: 546550
• 分子式: C33H40ClFN4O2
• 平均质量: 579.1477032
• 单一同位素质量: 578.28238244
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C33H40ClFN4O2/c1-41-32-13-7-3-8-25(32)22-36-33(40)15-14-27-24-37(23-26-9-2-4-10-28(26)34)17-16-30(27)38-18-20-39(21-19-38)31-12-6-5-11-29(31)35/h2-13,27,30H,14-24H2,1H3,(H,36,40)/t27-,30+/m0/s1
• InChIKey: WUZRVMUMMRJQOA-BHBYDHKZSA-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-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.974777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6892692
• LogD (pH = 7.4): 4.1710835
• Log P: 5.4581895
• 摩尔折射率: 164.7001 cm^3
• 极化性: 63.2728 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.58
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9