2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 509779
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCCN2CCC(CC2)c2ccccc2)cnc(nc1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-15-21-13-18(14-22-15)19(24)20-9-12-23-10-7-17(8-11-23)16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3,(H,20,24)
• InChIKey: ONWSWODAKKBCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.204562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6381108
• LogD (pH = 7.4): 1.1355335
• Log P: 1.8292406
• 摩尔折射率: 96.1265 cm^3
• 极化性: 36.346058 Å^3
• 极化表面积: 58.12 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: 1.09
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5