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

• ChemBase编号: 621686
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1cc(C#N)ccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C18H24N4O2/c19-11-15-2-1-3-16(10-15)20-18(24)22-8-7-21(12-14-4-5-14)17(13-22)6-9-23/h1-3,10,14,17,23H,4-9,12-13H2,(H,20,24)
• InChIKey: CWMAVERDCDGRDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0844727
• LogD (pH = 7.4): 0.65642256
• Log P: 1.2381806
• 摩尔折射率: 93.9327 cm^3
• 极化性: 35.44063 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.96
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5