2-cyclohexyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 396957
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H32N4/c1-16-7-5-6-10-24(16)19-14-23(15-19)13-17-11-21-20(22-12-17)18-8-3-2-4-9-18/h11-12,16,18-19H,2-10,13-15H2,1H3
• InChIKey: GRKDTLKLBFFUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48484907
• LogD (pH = 7.4): 2.230194
• Log P: 3.5564778
• 摩尔折射率: 99.3727 cm^3
• 极化性: 38.805767 Å^3
• 极化表面积: 32.26 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: 2.14
• LOG S: -2.42
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4