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

• ChemBase编号: 679277
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(ncc(CN2CCC(N3CCC(CC3)O)CC2)cn1)N(C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-20(2)17-18-11-14(12-19-17)13-21-7-3-15(4-8-21)22-9-5-16(23)6-10-22/h11-12,15-16,23H,3-10,13H2,1-2H3
• InChIKey: PEKSPRDTCHBUTE-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-4-ol
• IUPAC传统名: 1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9519057
• LogD (pH = 7.4): -2.1868873
• Log P: 0.12282782
• 摩尔折射率: 94.815 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: 0.36
• LOG S: -0.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4