1-(6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 313760
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(cc(N2CCC(C(N3CCCC3)C)CC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C20H33N5O/c1-16(23-8-2-3-9-23)17-4-10-24(11-5-17)19-14-20(22-15-21-19)25-12-6-18(26)7-13-25/h14-18,26H,2-13H2,1H3
• InChIKey: QUBPJMAEXSFFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(6-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.66473
• LogD (pH = 7.4): -1.0935075
• Log P: 2.0825772
• 摩尔折射率: 108.1597 cm^3
• 极化性: 40.23326 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4