1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 503080
• 分子式: C24H26ClN3O
• 平均质量: 407.93574
• 单一同位素质量: 407.17644015
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C24H26ClN3O/c25-21-8-4-9-22(18-21)26-14-16-27(17-15-26)23-10-5-13-28(19-23)24(29)12-11-20-6-2-1-3-7-20/h1-4,6-9,18,23H,5,10,13-17,19H2
• InChIKey: VQSKVOMVSVHBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: 1-(3-chlorophenyl)-4-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7714021
• LogD (pH = 7.4): 4.341894
• Log P: 4.619107
• 摩尔折射率: 116.6476 cm^3
• 极化性: 45.194576 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.92
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4