{1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 707339
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCCCC1)c1cc(N2CC(CO)(CCC2)CCC)ncc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-2-8-20(16-24)9-6-13-23(15-20)18-14-17(7-10-21-18)19(25)22-11-4-3-5-12-22/h7,10,14,24H,2-6,8-9,11-13,15-16H2,1H3
• InChIKey: HKXIWDHSRNACQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(piperidine-1-carbonyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.752714
• LogD (pH = 7.4): 2.8073924
• Log P: 2.8081393
• 摩尔折射率: 101.6454 cm^3
• 极化性: 38.34597 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5