1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 329971
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c25-20(17-4-2-10-23(15-17)16-19-6-3-13-27-19)24-11-7-21(26,8-12-24)18-5-1-9-22-14-18/h1,3,5-6,9,13-14,17,26H,2,4,7-8,10-12,15-16H2
• InChIKey: IWRXPUFMEOUVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3855906
• LogD (pH = 7.4): -0.59211934
• Log P: 0.5929459
• 摩尔折射率: 102.9047 cm^3
• 极化性: 39.880833 Å^3
• 极化表面积: 69.81 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: 0.79
• LOG S: -2.57
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4