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

• ChemBase编号: 419215
• 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(CC3)Cc3ccncc3)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H32N4O/c30-25(29-17-21-4-1-2-5-22(21)18-29)23-6-3-13-28(19-23)24-9-14-27(15-10-24)16-20-7-11-26-12-8-20/h1-2,4-5,7-8,11-12,23-24H,3,6,9-10,13-19H2
• InChIKey: AVSNENJAHNVGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,3-dihydroisoindole
• 别名: 3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1'-(pyridin-4-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): -2.6231632
• LogD (pH = 7.4): -0.647817
• Log P: 2.0689044
• 摩尔折射率: 120.9056 cm^3
• 极化性: 46.88814 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