N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 696644
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: C(=O)(Cc1onc(c1)C)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C21H28ClN3O2/c1-16-13-20(27-23-16)14-21(26)24(2)15-18-8-11-25(12-9-18)10-7-17-3-5-19(22)6-4-17/h3-6,13,18H,7-12,14-15H2,1-2H3
• InChIKey: DDGOHUSAECLKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44599175
• LogD (pH = 7.4): 1.1309664
• Log P: 2.7719061
• 摩尔折射率: 109.3337 cm^3
• 极化性: 41.717026 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: 2.7
• LOG S: -4.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7