1-(4-methoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 452492
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)NC2CN(c3ncccn3)CCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H24N4O2/c1-26-17-7-5-15(6-8-17)20(9-10-20)18(25)23-16-4-2-13-24(14-16)19-21-11-3-12-22-19/h3,5-8,11-12,16H,2,4,9-10,13-14H2,1H3,(H,23,25)
• InChIKey: XNCVZTIUXNDNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.976676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6337647
• LogD (pH = 7.4): 2.6359084
• Log P: 2.6359358
• 摩尔折射率: 100.1601 cm^3
• 极化性: 38.11459 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5