4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine

• ChemBase编号: 598764
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(C(=O)N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)c(nco1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-20(27-14-23-15)21(26)25-10-7-17(8-11-25)18-6-9-24(13-18)12-16-2-4-19(22)5-3-16/h2-5,14,17-18H,6-13H2,1H3
• InChIKey: JLDTZUHDQQVVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8673868
• LogD (pH = 7.4): 0.7213694
• Log P: 2.3384805
• 摩尔折射率: 107.2127 cm^3
• 极化性: 40.86663 Å^3
• 极化表面积: 49.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 49.58 Å^2