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

• ChemBase编号: 833192
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc3c(OCC3)cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc2c(c1)CCO2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H36N2O2/c1-30-14-12-28(18-21-8-9-27-25(15-21)10-13-31-27)19-22-5-4-11-29(20-22)26-16-23-6-2-3-7-24(23)17-26/h2-3,6-9,15,22,26H,4-5,10-14,16-20H2,1H3
• InChIKey: WYGWRAMQGJSZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1869439
• LogD (pH = 7.4): 1.2554841
• Log P: 4.391638
• 摩尔折射率: 127.9347 cm^3
• 极化性: 49.57324 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7