3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 827320
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-32-24-10-6-5-9-23(24)26(31)29-15-13-21(14-16-29)11-12-25(30)28-19-17-27(18-20-28)22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
• InChIKey: PCLBUNXEOZOIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(2-methoxybenzoyl)-4-piperidinyl]propanoyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1948502
• LogD (pH = 7.4): 3.198451
• Log P: 3.198497
• 摩尔折射率: 127.1152 cm^3
• 极化性: 48.26386 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5