N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 770387
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O2S/c1-30(27(32)24-12-16-34-19-24)26(17-20-5-3-2-4-6-20)21-10-14-31(15-11-21)28(33)23-7-8-25-22(18-23)9-13-29-25/h2-9,12-13,16,18-19,21,26,29H,10-11,14-15,17H2,1H3
• InChIKey: BJTPEEDWBXWOGC-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-3-carboxamide
• IUPAC传统名: N-{1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-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): 4.791819
• LogD (pH = 7.4): 4.791819
• Log P: 4.791819
• 摩尔折射率: 137.3707 cm^3
• 极化性: 53.056286 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: -7.06
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6