3,4,7-trimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 337005
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-14-4-5-15(2)19-18(14)16(3)20(22-19)21(25)24-8-6-17(7-9-24)23-10-12-26-13-11-23/h4-5,17,22H,6-13H2,1-3H3
• InChIKey: JBBOEEWBXHKDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21005465
• LogD (pH = 7.4): 1.9223828
• Log P: 3.2182305
• 摩尔折射率: 111.8286 cm^3
• 极化性: 43.39024 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2