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

• ChemBase编号: 503529
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H23ClN2O2/c1-15-13-18(22)5-6-19(15)21(26)17-3-2-12-24(14-17)20(25)7-4-16-8-10-23-11-9-16/h5-6,8-11,13,17H,2-4,7,12,14H2,1H3
• InChIKey: SCHBMBHAZMIXKZ-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-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (4-chloro-2-methylphenyl){1-[3-(4-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): 3.4624574
• LogD (pH = 7.4): 3.5772822
• Log P: 3.5790231
• 摩尔折射率: 103.3163 cm^3
• 极化性: 39.761074 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: -4.35
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5