N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 518689
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c(nco1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H26ClN3O2/c1-15-19(26-14-22-15)20(25)23(2)12-17-4-3-10-24(13-17)11-9-16-5-7-18(21)8-6-16/h5-8,14,17H,3-4,9-13H2,1-2H3
• InChIKey: GIEHANARPXJPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78200597
• LogD (pH = 7.4): 0.81893826
• Log P: 2.4106436
• 摩尔折射率: 104.4509 cm^3
• 极化性: 39.6763 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6