1-methyl-4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazine

• ChemBase编号: 758462
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(N1CCN(CC1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-26-18-20-29(21-19-26)25(30)23-9-16-28(17-10-23)24-11-14-27(15-12-24)13-5-8-22-6-3-2-4-7-22/h2-4,6-7,23-24H,5,8-21H2,1H3
• InChIKey: KFWHIUKHCFWTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazine
• 别名: 4-[(4-methylpiperazin-1-yl)carbonyl]-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): -4.6756244
• LogD (pH = 7.4): -0.80684507
• Log P: 2.2353184
• 摩尔折射率: 125.4554 cm^3
• 极化性: 48.86837 Å^3
• 极化表面积: 30.03 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: 3.31
• LOG S: -5.04
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6