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

• ChemBase编号: 407896
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C23H32ClN3O2/c1-17(2)14-21-15-22(25-29-21)23(28)26(3)16-19-9-12-27(13-10-19)11-8-18-4-6-20(24)7-5-18/h4-7,15,17,19H,8-14,16H2,1-3H3
• InChIKey: IXZOPDIDVRJAPV-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-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-5-isobutyl-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): 1.3619982
• LogD (pH = 7.4): 2.9389517
• Log P: 4.579891
• 摩尔折射率: 119.2646 cm^3
• 极化性: 45.194023 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.11
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7