N-benzyl-2-(4-{4-[methyl(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 733748
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(N(Cc2cscc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(Cc1cscc1)C)NCc1ccccc1
• InChI: InChI=1S/C26H31N3OS/c1-28(19-23-13-16-31-20-23)24-11-14-29(15-12-24)25-9-7-21(8-10-25)17-26(30)27-18-22-5-3-2-4-6-22/h2-10,13,16,20,24H,11-12,14-15,17-19H2,1H3,(H,27,30)
• InChIKey: QMCCRMGFQGOSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(4-{4-[methyl(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-benzyl-2-(4-{4-[methyl(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-benzyl-2-(4-{4-[methyl(3-thienylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.764981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1191411
• LogD (pH = 7.4): 2.6476119
• Log P: 4.391966
• 摩尔折射率: 130.2952 cm^3
• 极化性: 49.735153 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.66
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8