2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase编号: 562015
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H32N4O/c30-25(29-17-21-6-1-2-7-22(21)18-29)23-8-4-12-28(19-23)24-9-13-27(14-10-24)16-20-5-3-11-26-15-20/h1-3,5-7,11,15,23-24H,4,8-10,12-14,16-19H2
• InChIKey: YDHKVHAIYBGNIQ-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}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,3-dihydroisoindole
• 别名: 3-(1,3-dihydro-2H-isoindol-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): -2.533521
• LogD (pH = 7.4): -0.61940295
• Log P: 2.0689044
• 摩尔折射率: 120.9056 cm^3
• 极化性: 46.8884 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: -2.81
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4