4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane

• ChemBase编号: 826281
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)C2(CC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC21CC2)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H36N4O/c29-23(28-14-2-1-9-24(28)10-11-24)21-6-4-13-27(19-21)22-7-15-26(16-8-22)18-20-5-3-12-25-17-20/h3,5,12,17,21-22H,1-2,4,6-11,13-16,18-19H2
• InChIKey: ZWJFPNSPANMJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane
• IUPAC传统名: 4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane
• 别名: 3-(4-azaspiro[2.5]oct-4-ylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7721312
• LogD (pH = 7.4): -0.7329224
• Log P: 1.8329033
• 摩尔折射率: 116.9812 cm^3
• 极化性: 45.769363 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4