1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol

• ChemBase编号: 667926
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c25-19-14-24(15-19)20(26)17-4-2-8-23(13-17)18-5-9-22(10-6-18)12-16-3-1-7-21-11-16/h1,3,7,11,17-19,25H,2,4-6,8-10,12-15H2
• InChIKey: TUHMZGCLRQYHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-ol
• 别名: 1-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8042703
• LogD (pH = 7.4): -2.9362636
• Log P: -0.20865598
• 摩尔折射率: 101.7319 cm^3
• 极化性: 39.74469 Å^3
• 极化表面积: 59.91 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: -0.32
• LOG S: -1.55
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4