N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 624542
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(Cc2cncnc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C20H25ClN4O/c21-19-6-2-1-5-18(19)12-24-20(26)8-7-16-4-3-9-25(13-16)14-17-10-22-15-23-11-17/h1-2,5-6,10-11,15-16H,3-4,7-9,12-14H2,(H,24,26)
• InChIKey: ZGBRVFWMXVTYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.741979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08925385
• LogD (pH = 7.4): 1.8488842
• Log P: 2.520618
• 摩尔折射率: 104.8823 cm^3
• 极化性: 40.414745 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7