1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 423265
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H38N4O/c30-25(28-13-4-10-26-11-16-28)22-7-3-12-29(19-22)23-8-14-27(15-9-23)24-17-20-5-1-2-6-21(20)18-24/h1-2,5-6,22-24,26H,3-4,7-19H2
• InChIKey: MLQWLNPJUUMGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.758855
• LogD (pH = 7.4): -2.6703718
• Log P: 1.7232245
• 摩尔折射率: 123.2509 cm^3
• 极化性: 48.051258 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.86
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3