2,3-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-indole-5-carboxamide

• ChemBase编号: 382129
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: [nH]1c(c(c2c1ccc(C(=O)NC1CCN(CC1)C1CCSCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-14-15(2)22-20-4-3-16(13-19(14)20)21(25)23-17-5-9-24(10-6-17)18-7-11-26-12-8-18/h3-4,13,17-18,22H,5-12H2,1-2H3,(H,23,25)
• InChIKey: BXCMZANYROXKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-indole-5-carboxamide
• 别名: 2,3-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070479
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.61694473
• LogD (pH = 7.4): 0.74723214
• Log P: 2.7387733
• 摩尔折射率: 111.2147 cm^3
• 极化性: 43.45963 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3