N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 414514
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O2S/c1-30(28(33)26-8-5-17-34-26)25(18-20-6-3-2-4-7-20)21-12-15-31(16-13-21)27(32)23-9-10-24-22(19-23)11-14-29-24/h2-11,14,17,19,21,25,29H,12-13,15-16,18H2,1H3
• InChIKey: YXNROUWKHBNYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9242587
• LogD (pH = 7.4): 4.9242587
• Log P: 4.9242587
• 摩尔折射率: 137.1548 cm^3
• 极化性: 53.06195 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6