1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 685075
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(ncc(CN2CCC(N3CC(O)CCC3)CC2)cn1)N(C)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-20(2)17-18-10-14(11-19-17)12-21-8-5-15(6-9-21)22-7-3-4-16(23)13-22/h10-11,15-16,23H,3-9,12-13H2,1-2H3
• InChIKey: MRAFGJADOQUYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5069523
• LogD (pH = 7.4): -1.8337672
• Log P: 0.5802308
• 摩尔折射率: 94.5942 cm^3
• 极化性: 35.829247 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.16
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4