N-methyl-1-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 843516
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(N(C(c1ncncc1)C)C)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)20-9-6-14(7-10-20)16(21)19(4)13(3)15-5-8-17-11-18-15/h5,8,11-14H,6-7,9-10H2,1-4H3
• InChIKey: KKRCZMBASHZGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(propan-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-(1-pyrimidin-4-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2070465
• LogD (pH = 7.4): -0.7981132
• Log P: 1.1282715
• 摩尔折射率: 84.4016 cm^3
• 极化性: 32.639076 Å^3
• 极化表面积: 49.33 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: 0
• Log P: -0.28
• LOG S: -2.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4