4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-1,4-oxazepane

• ChemBase编号: 660576
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N1CCCOCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCOCCC1)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c29-25(28-14-5-20-30-21-19-28)23-9-17-27(18-10-23)24-11-15-26(16-12-24)13-4-8-22-6-2-1-3-7-22/h1-3,6-7,23-24H,4-5,8-21H2
• InChIKey: DJZVCALXDMGVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-1,4-oxazepane
• IUPAC传统名: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}-1,4-oxazepane
• 别名: 4-(1,4-oxazepan-4-ylcarbonyl)-1'-(3-phenylpropyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2360022
• LogD (pH = 7.4): -0.6849967
• Log P: 2.2296581
• 摩尔折射率: 123.3452 cm^3
• 极化性: 48.018345 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6