3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 542854
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C1CC=CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C25H35N3O2/c29-24(27-19-17-26(18-20-27)23-9-5-2-6-10-23)12-11-21-13-15-28(16-14-21)25(30)22-7-3-1-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11-20H2
• InChIKey: TTZVCASQHQNBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2499263
• LogD (pH = 7.4): 3.2535284
• Log P: 3.2535744
• 摩尔折射率: 122.3003 cm^3
• 极化性: 46.449287 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5