N-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 598727
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C25H26N2O2S/c1-18-13-15-30-23(18)25(29)27-14-5-6-19(17-27)16-26-24(28)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-13,15,19H,5-6,14,16-17H2,1H3,(H,26,28)
• InChIKey: MQMCNHGOTFXUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7311225
• LogD (pH = 7.4): 4.7311225
• Log P: 4.7311225
• 摩尔折射率: 122.2124 cm^3
• 极化性: 47.283096 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5