2-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 760385
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H26N4O/c1-14-10-15(2)19-18(11-14)16(3)20(23-19)21(26)25-7-4-17(5-8-25)12-24-9-6-22-13-24/h6,9-11,13,17,23H,4-5,7-8,12H2,1-3H3
• InChIKey: XVTBROYDJPUJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.057146
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6733265
• LogD (pH = 7.4): 3.1375315
• Log P: 3.2059548
• 摩尔折射率: 105.2079 cm^3
• 极化性: 40.321682 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.71
• LOG S: -3.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3