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

• ChemBase编号: 635044
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1noc(c1)C1CC1)C
• InChI: InChI=1S/C22H28ClN3O2/c1-25(22(27)20-13-21(28-24-20)18-6-7-18)14-17-3-2-11-26(15-17)12-10-16-4-8-19(23)9-5-16/h4-5,8-9,13,17-18H,2-3,6-7,10-12,14-15H2,1H3
• InChIKey: AMPLBBKCGGULFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60166574
• LogD (pH = 7.4): 2.2054515
• Log P: 3.7911072
• 摩尔折射率: 112.6856 cm^3
• 极化性: 42.631283 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.95
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7