5-ethyl-2,4-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 864054
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H30N4O/c1-4-17-14(2)20-15(3)21-18(17)22-12-8-16(9-13-22)19(24)23-10-6-5-7-11-23/h16H,4-13H2,1-3H3
• InChIKey: WJKWVONGNATDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,4-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2,4-dimethyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• 别名: 5-ethyl-2,4-dimethyl-6-[4-(1-piperidinylcarbonyl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7912999
• LogD (pH = 7.4): 2.9498198
• Log P: 3.036851
• 摩尔折射率: 98.462 cm^3
• 极化性: 36.81617 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3