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

• ChemBase编号: 323886
• 分子式: C32H41ClN4O2S
• 平均质量: 581.21154
• 单一同位素质量: 580.26387525
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)N(Cc2cscc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N(Cc1ccsc1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C32H41ClN4O2S/c1-34(21-26-13-19-40-24-26)32(38)11-10-27-23-35(22-25-6-5-7-28(33)20-25)14-12-29(27)36-15-17-37(18-16-36)30-8-3-4-9-31(30)39-2/h3-9,13,19-20,24,27,29H,10-12,14-18,21-23H2,1-2H3/t27-,29+/m0/s1
• InChIKey: SNALUWNOVLQQAQ-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-methyl-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3378615
• LogD (pH = 7.4): 3.8708203
• Log P: 5.319606
• 摩尔折射率: 166.4862 cm^3
• 极化性: 64.10898 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 4.28
• LOG S: -5.23
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9