N-{4-chloro-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 493325
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-14-4-3-5-18(12-14)27-17-8-10-24(11-9-17)21(26)19-13-16(23-15(2)25)6-7-20(19)22/h3-7,12-13,17H,8-11H2,1-2H3,(H,23,25)
• InChIKey: LNKNCDVCEFGGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[4-(3-methylphenoxy)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[4-(3-methylphenoxy)piperidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.009298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2786257
• LogD (pH = 7.4): 3.2786257
• Log P: 3.278626
• 摩尔折射率: 107.623 cm^3
• 极化性: 40.44896 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4