4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 781734
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1c(C)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C18H27N3O2/c1-14-4-2-3-5-17(14)19-18(23)21-10-9-20(12-15-6-7-15)16(13-21)8-11-22/h2-5,15-16,22H,6-13H2,1H3,(H,19,23)
• InChIKey: BLVLDDGVYPDLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-methylphenyl)piperazine-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.58898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44736537
• LogD (pH = 7.4): 1.2975816
• Log P: 1.8955058
• 摩尔折射率: 93.2523 cm^3
• 极化性: 35.369816 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5