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

• ChemBase编号: 631612
• 分子式: C26H31N3OS
• 平均质量: 433.60884
• 单一同位素质量: 433.21878363
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3OS/c1-20-6-3-4-8-24(20)19-28-14-11-22(12-15-28)17-29(18-23-7-5-13-27-16-23)26(30)25-10-9-21(2)31-25/h3-10,13,16,22H,11-12,14-15,17-19H2,1-2H3
• InChIKey: SIHIFYAJJRNYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6973654
• LogD (pH = 7.4): 3.2528725
• Log P: 5.0620823
• 摩尔折射率: 129.2546 cm^3
• 极化性: 49.174637 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7