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

• ChemBase编号: 356684
• 分子式: C25H30ClN3O2
• 平均质量: 439.9776
• 单一同位素质量: 439.2026549
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30ClN3O2/c26-22-6-4-5-21(19-22)25(31)29-13-11-20(12-14-29)9-10-24(30)28-17-15-27(16-18-28)23-7-2-1-3-8-23/h1-8,19-20H,9-18H2
• InChIKey: BFGQNUPQIGSERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3-chlorobenzoyl)-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): 3.956566
• LogD (pH = 7.4): 3.960167
• Log P: 3.960213
• 摩尔折射率: 125.4568 cm^3
• 极化性: 47.61086 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: 2.54
• LOG S: -5.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5