5-chloro-2-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 614332
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1C(C(=O)N2CCC(CC2)OCc2ncccc2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H22ClN3O2/c21-15-4-5-18-14(11-15)12-19(23-18)20(25)24-9-6-17(7-10-24)26-13-16-3-1-2-8-22-16/h1-5,8,11,17,19,23H,6-7,9-10,12-13H2
• InChIKey: GNUKKZLZUWEDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9616067
• LogD (pH = 7.4): 1.9696612
• Log P: 1.969765
• 摩尔折射率: 102.2207 cm^3
• 极化性: 39.037857 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4