4-(4-chlorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 389594
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-18-8-6-16(7-9-18)2-1-3-20(25)23-12-11-22(14-17-4-5-17)19(15-23)10-13-24/h6-9,17,19,24H,1-5,10-15H2
• InChIKey: IOUMGKNTPIMYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
• 别名: 2-[4-[4-(4-chlorophenyl)butanoyl]-1-(cyclopropylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4246009
• LogD (pH = 7.4): 2.175852
• Log P: 2.8019073
• 摩尔折射率: 101.808 cm^3
• 极化性: 39.86842 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8