1-(2-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 422848
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1c(N2CCC(CC2)O)ccnc1NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-19-9-13-26(14-10-19)20-8-11-22-21(24-20)23-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17/h8,11,17-19,27H,1-7,9-10,12-16H2,(H,22,23,24)
• InChIKey: XLPNXNJBNKYBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(2-{[1-(cyclohexylmethyl)-3-piperidinyl]amino}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.683944
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0455788
• LogD (pH = 7.4): 0.8275278
• Log P: 2.820353
• 摩尔折射率: 112.3038 cm^3
• 极化性: 42.07912 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.2
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5