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

• ChemBase编号: 855097
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(Cl)ccc2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21ClN4O/c1-22-11-8-21-18(22)13-6-9-24(10-7-13)19(25)16-12-14-4-3-5-15(20)17(14)23(16)2/h3-5,8,11-13H,6-7,9-10H2,1-2H3
• InChIKey: RGHSXROWQLPLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-methyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 7-chloro-1-methyl-2-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]indole
• 别名: 7-chloro-1-methyl-2-{[4-(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): 1.9198049
• LogD (pH = 7.4): 2.5830617
• Log P: 2.615695
• 摩尔折射率: 99.6837 cm^3
• 极化性: 38.659534 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: 1.13
• LOG S: -2.77
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2