1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 698718
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H31N3O3/c25-20(17-3-2-10-24(16-17)19-5-13-27-14-6-19)23-11-7-21(26,8-12-23)18-4-1-9-22-15-18/h1,4,9,15,17,19,26H,2-3,5-8,10-14,16H2
• InChIKey: STEOSFOTYAPDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7333984
• LogD (pH = 7.4): -2.6800249
• Log P: -0.23058783
• 摩尔折射率: 104.3767 cm^3
• 极化性: 40.75439 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3