1-[6-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 432931
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(cc(N2CCN(C3CCCC3)CCC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c25-17-6-10-24(11-7-17)19-14-18(20-15-21-19)23-9-3-8-22(12-13-23)16-4-1-2-5-16/h14-17,25H,1-13H2
• InChIKey: SPGFHUNPIQASFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-(4-cyclopentyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[6-(4-cyclopentyl-1,4-diazepan-1-yl)-4-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0816293
• LogD (pH = 7.4): 0.066583484
• Log P: 2.034579
• 摩尔折射率: 103.2595 cm^3
• 极化性: 38.392464 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.42
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3