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

• ChemBase编号: 708567
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H38N4O/c29-24(27-15-5-12-25-13-19-27)22-8-4-14-28(20-22)23-10-17-26(18-11-23)16-9-21-6-2-1-3-7-21/h1-3,6-7,22-23,25H,4-5,8-20H2
• InChIKey: OSSGPVNFTGFIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.6868167
• LogD (pH = 7.4): -2.6463282
• Log P: 1.6235689
• 摩尔折射率: 120.2711 cm^3
• 极化性: 47.02254 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5