5-chloro-3-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 481964
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21ClN4O/c1-12-15-11-14(20)3-4-16(15)22-17(12)19(25)24-8-5-13(6-9-24)18-21-7-10-23(18)2/h3-4,7,10-11,13,22H,5-6,8-9H2,1-2H3
• InChIKey: VSMBKMQWNYTIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 5-chloro-3-methyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.404074
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2095501
• LogD (pH = 7.4): 2.8728065
• Log P: 2.9054403
• 摩尔折射率: 99.8282 cm^3
• 极化性: 38.643543 Å^3
• 极化表面积: 53.92 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: 1.38
• LOG S: -2.98
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2