N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 437647
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(c1nc(nc(c1)C)C)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-14-11-18(21-15(2)20-14)19(24)22-17-9-6-10-23(13-17)12-16-7-4-3-5-8-16/h11,16-17H,3-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: RVBWEMUJROXZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.204438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6584147
• LogD (pH = 7.4): 0.99836403
• Log P: 2.6066515
• 摩尔折射率: 96.5166 cm^3
• 极化性: 37.074512 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4