1-(cyclohexylmethyl)-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 325200
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(CC2CCCCC2)CC(NCc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-25-11-9-20-22-13-18(14-23-20)12-21-19-8-5-10-24(16-19)15-17-6-3-2-4-7-17/h13-14,17,19,21H,2-12,15-16H2,1H3
• InChIKey: UIVTZTGJHCBCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2033306
• LogD (pH = 7.4): 0.3708522
• Log P: 2.4907868
• 摩尔折射率: 102.7228 cm^3
• 极化性: 40.215294 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.81
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7