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

• ChemBase编号: 685669
• 分子式: C24H29ClFN3O
• 平均质量: 429.9579632
• 单一同位素质量: 429.19831846
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C24H29ClFN3O/c25-20-6-3-7-21(17-20)27-13-15-28(16-14-27)22-8-4-12-29(18-22)24(30)11-10-19-5-1-2-9-23(19)26/h1-3,5-7,9,17,22H,4,8,10-16,18H2
• InChIKey: MJRDYJCLJLAIEW-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-(2-fluorophenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-fluorophenyl)propan-1-one
• 别名: 1-(3-chlorophenyl)-4-{1-[3-(2-fluorophenyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5422502
• LogD (pH = 7.4): 4.22915
• Log P: 4.665168
• 摩尔折射率: 120.3823 cm^3
• 极化性: 45.95645 Å^3
• 极化表面积: 26.79 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: 4.09
• LOG S: -5.05
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5