N-(furan-2-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carboxamide

• ChemBase编号: 638888
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C(=O)(c1c(OC2CCN(C(=O)NCc3occc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1)NCc1ccco1
• InChI: InChI=1S/C22H27N3O4/c26-21(24-11-3-4-12-24)19-7-1-2-8-20(19)29-17-9-13-25(14-10-17)22(27)23-16-18-6-5-15-28-18/h1-2,5-8,15,17H,3-4,9-14,16H2,(H,23,27)
• InChIKey: MITUVTQOMLMLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-4-[2-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4479151
• LogD (pH = 7.4): 1.4479151
• Log P: 1.4479152
• 摩尔折射率: 109.2332 cm^3
• 极化性: 41.46854 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.62
• LOG S: -3.48
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5