3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 508405
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C26H31N3OS/c1-20-6-3-4-8-24(20)19-28-13-9-22(10-14-28)17-29(18-23-7-5-12-27-16-23)26(30)25-21(2)11-15-31-25/h3-8,11-12,15-16,22H,9-10,13-14,17-19H2,1-2H3
• InChIKey: QVIIIKSDQMQGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 极化性: 49.17084 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.564926
• LogD (pH = 7.4): 3.120433
• Log P: 4.929643
• 摩尔折射率: 129.2395 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.03