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

• ChemBase编号: 318620
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(Cl)ccc2)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21ClN4O/c1-22-10-8-21-18(22)14-6-4-9-24(12-14)19(25)16-11-13-5-3-7-15(20)17(13)23(16)2/h3,5,7-8,10-11,14H,4,6,9,12H2,1-2H3
• InChIKey: KECGXQAOXFIALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-methyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-chloro-1-methyl-2-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]indole
• 别名: 7-chloro-1-methyl-2-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0892205
• LogD (pH = 7.4): 2.740818
• Log P: 2.7716024
• 摩尔折射率: 99.5297 cm^3
• 极化性: 38.659443 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.17
• LOG S: -2.8
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2