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

• ChemBase编号: 607268
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3cc4c(OCC4)cc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H35N3O2/c28-24(27-10-1-2-11-27)20-5-14-26(15-6-20)22-7-12-25(13-8-22)18-19-3-4-23-21(17-19)9-16-29-23/h3-4,17,20,22H,1-2,5-16,18H2
• InChIKey: XFKNEUSXWSKLRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8433392
• LogD (pH = 7.4): -0.56050265
• Log P: 1.9429836
• 摩尔折射率: 117.3631 cm^3
• 极化性: 45.41988 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4