1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 472770
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C21H23ClN2O2/c1-15-12-18(22)7-8-19(15)21(26)17-5-3-11-24(14-17)20(25)9-6-16-4-2-10-23-13-16/h2,4,7-8,10,12-13,17H,3,5-6,9,11,14H2,1H3
• InChIKey: ADDDDZDCXDRAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4871113
• LogD (pH = 7.4): 3.5777009
• Log P: 3.5790231
• 摩尔折射率: 103.3163 cm^3
• 极化性: 39.761223 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5