2-{4-[1-(1-methylcyclohexanecarbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 766845
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H32N4O/c1-21(9-3-2-4-10-21)19(26)25-15-8-18(16-25)17-6-13-24(14-7-17)20-22-11-5-12-23-20/h5,11-12,17-18H,2-4,6-10,13-16H2,1H3
• InChIKey: DNULANGCACEIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1-methylcyclohexanecarbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(1-methylcyclohexanecarbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(1-methylcyclohexyl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4761806
• LogD (pH = 7.4): 3.4784095
• Log P: 3.478438
• 摩尔折射率: 104.7584 cm^3
• 极化性: 40.00629 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: 2.96
• LOG S: -4.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3