2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-2-azaspiro[4.4]nonane

• ChemBase编号: 410594
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC2(CC1)CCCC2
• Canonical SMILES: O=C(N1CCC2(C1)CCCC2)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H38N4O/c30-24(29-16-11-25(20-29)9-1-2-10-25)22-6-4-13-28(19-22)23-7-14-27(15-8-23)18-21-5-3-12-26-17-21/h3,5,12,17,22-23H,1-2,4,6-11,13-16,18-20H2
• InChIKey: WUVAGZCQZBCYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-2-azaspiro[4.4]nonane
• IUPAC传统名: 2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-2-azaspiro[4.4]nonane
• 别名: 3-(2-azaspiro[4.4]non-2-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): -2.4338853
• LogD (pH = 7.4): -0.5072268
• Log P: 2.1673865
• 摩尔折射率: 121.5489 cm^3
• 极化性: 47.613262 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: 2.85
• LOG S: -3.33
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4