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

• ChemBase编号: 771124
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H40N4O/c1-21-20-29(19-13-26-21)25(30)23-9-17-28(18-10-23)24-11-15-27(16-12-24)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,21,23-24,26H,5,8-20H2,1H3
• InChIKey: PJQIGTHEJZZGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazine
• IUPAC传统名: 3-methyl-1-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazine
• 别名: 4-[(3-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: 1
• LogD (pH = 5.5): -5.5477676
• LogD (pH = 7.4): -1.2710022
• Log P: 2.2688453
• 摩尔折射率: 124.5795 cm^3
• 极化性: 48.86837 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 3.41
• LOG S: -5.12
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6