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

• ChemBase编号: 385130
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H30ClN3O2/c1-3-4-20-15-21(24-28-20)22(27)25(2)16-18-10-13-26(14-11-18)12-9-17-5-7-19(23)8-6-17/h5-8,15,18H,3-4,9-14,16H2,1-2H3
• InChIKey: WCRFZFRPESKEKX-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-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0749792
• LogD (pH = 7.4): 2.6519327
• Log P: 4.2928724
• 摩尔折射率: 114.716 cm^3
• 极化性: 43.355198 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: 3.75
• LOG S: -4.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6