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

• ChemBase编号: 818670
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H25ClN4O/c21-18-7-2-1-6-17(18)13-24-20(26)9-8-16-5-3-12-25(14-16)15-19-22-10-4-11-23-19/h1-2,4,6-7,10-11,16H,3,5,8-9,12-15H2,(H,24,26)
• InChIKey: VLZCUIDSHYNHIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9167099
• LogD (pH = 7.4): 2.8742576
• Log P: 2.9215083
• 摩尔折射率: 104.393 cm^3
• 极化性: 40.41639 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: 2.44
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7