4-(cyclopropylmethyl)-N-[4-(ethylsulfanyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 823119
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1ccc(SCC)cc1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1ccc(cc1)SCC
• InChI: InChI=1S/C19H29N3O2S/c1-2-25-18-7-5-16(6-8-18)20-19(24)22-11-10-21(13-15-3-4-15)17(14-22)9-12-23/h5-8,15,17,23H,2-4,9-14H2,1H3,(H,20,24)
• InChIKey: OLVRMPZZXSUDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-[4-(ethylsulfanyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-N-[4-(ethylsulfanyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-N-[4-(ethylthio)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.438542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.071095504
• LogD (pH = 7.4): 1.6721909
• Log P: 2.2633317
• 摩尔折射率: 105.7678 cm^3
• 极化性: 40.329994 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7