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

• ChemBase编号: 631648
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CC(CO)(CCC2)CCC)ncc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-6-20(16-25)7-4-9-24(15-20)18-14-17(5-8-21-18)19(26)23-12-10-22(2)11-13-23/h5,8,14,25H,3-4,6-7,9-13,15-16H2,1-2H3
• InChIKey: FDGYLJCLKORMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42603755
• LogD (pH = 7.4): 1.7024474
• Log P: 1.8048928
• 摩尔折射率: 105.5535 cm^3
• 极化性: 39.87387 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5