4-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 413882
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H32N4O4/c1-21(2)20(27)22-8-5-16(6-9-22)19(26)24-11-10-23(17(14-24)7-12-25)15-18-4-3-13-28-18/h3-4,13,16-17,25H,5-12,14-15H2,1-2H3
• InChIKey: WWJFMKHGVOBNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7966319
• LogD (pH = 7.4): -0.7538393
• Log P: -0.6941453
• 摩尔折射率: 106.6084 cm^3
• 极化性: 40.94401 Å^3
• 极化表面积: 80.47 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.6
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5