4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 645689
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)Nc1ccc(cc1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)18-3-5-19(6-4-18)22-21(26)24-10-9-23(20(14-24)7-11-25)13-17-8-12-27-15-17/h3-6,8,12,15-16,20,25H,7,9-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: UHHAAYKJMOVSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
• 别名: 4-(3-furylmethyl)-3-(2-hydroxyethyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.711545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6177505
• LogD (pH = 7.4): 2.652789
• Log P: 2.711235
• 摩尔折射率: 107.5859 cm^3
• 极化性: 40.711765 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 6