1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 542354
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc4c(OCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc2c(c1)CCO2)N1CCCC1
• InChI: InChI=1S/C25H30N2O3/c28-25(27-12-1-2-13-27)20-4-6-22(7-5-20)30-23-9-14-26(15-10-23)18-19-3-8-24-21(17-19)11-16-29-24/h3-8,17,23H,1-2,9-16,18H2
• InChIKey: SJTJVRBKXONFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5391297
• LogD (pH = 7.4): 2.3130586
• Log P: 3.1528609
• 摩尔折射率: 118.7705 cm^3
• 极化性: 45.462257 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.36
• LOG S: -4.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5