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

• ChemBase编号: 543920
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: N1C(C(=O)N2CCC(c3n(ccn3)C)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H21ClN4O/c1-22-9-6-20-17(22)12-4-7-23(8-5-12)18(24)16-11-13-10-14(19)2-3-15(13)21-16/h2-3,6,9-10,12,16,21H,4-5,7-8,11H2,1H3
• InChIKey: UNILFAQKMLAHAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2223665
• LogD (pH = 7.4): 1.8856454
• Log P: 1.9182792
• 摩尔折射率: 95.9001 cm^3
• 极化性: 35.985012 Å^3
• 极化表面积: 50.16 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: 1.53
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2