3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 476979
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-23(2)19-10-4-7-16(13-19)21(26)24-11-5-8-17(14-24)20(25)15-6-3-9-18(22)12-15/h3-4,6-7,9-10,12-13,17H,5,8,11,14H2,1-2H3
• InChIKey: NWXBEDVRBDTJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (3-chlorophenyl){1-[3-(dimethylamino)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.240095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9592857
• LogD (pH = 7.4): 3.9664912
• Log P: 3.966584
• 摩尔折射率: 106.2082 cm^3
• 极化性: 39.813896 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3