1-(4-methoxyphenyl)-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 332727
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C1(C(=O)N2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-31-24-11-9-22(10-12-24)27-16-18-28(19-17-27)23-8-5-15-29(20-23)25(30)26(13-14-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,23H,5,8,13-20H2,1H3
• InChIKey: YKVOSMKHPGVYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(1-phenylcyclopropyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8873317
• LogD (pH = 7.4): 3.5534568
• Log P: 3.9514558
• 摩尔折射率: 124.4966 cm^3
• 极化性: 48.075478 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4