N-[(3-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 494729
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(Cc2ncccn2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H25ClN4O/c21-18-4-1-3-17(13-18)14-24-20(26)6-5-16-7-11-25(12-8-16)15-19-22-9-2-10-23-19/h1-4,9-10,13,16H,5-8,11-12,14-15H2,(H,24,26)
• InChIKey: XMAPYUXDWJCMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.763623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6451421
• LogD (pH = 7.4): 2.7733047
• Log P: 2.8485384
• 摩尔折射率: 104.47 cm^3
• 极化性: 40.412407 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: 2.27
• LOG S: -3.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7