(2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 655571
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N(Cc1cc2c(OCC2)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc2c(c1)CCO2)Cc1ccncc1
• InChI: InChI=1S/C24H33N3O2/c1-28-15-13-26-11-6-21(7-12-26)18-27(17-20-4-9-25-10-5-20)19-22-2-3-24-23(16-22)8-14-29-24/h2-5,9-10,16,21H,6-8,11-15,17-19H2,1H3
• InChIKey: GYZRQJXIOISRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7401552
• LogD (pH = 7.4): -0.6437359
• Log P: 2.744092
• 摩尔折射率: 118.1418 cm^3
• 极化性: 45.856396 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -1.4
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8