(1-benzofuran-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 425573
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(oc2c(c1)cccc2)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc2c(o1)cccc2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-26-14-12-24-10-8-19(9-11-24)16-25(17-21-6-4-13-27-21)18-22-15-20-5-2-3-7-23(20)28-22/h2-3,5,7,15,19,21H,4,6,8-14,16-18H2,1H3
• InChIKey: WMDNAQVYBVGSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzofuran-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (1-benzofuran-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (1-benzofuran-2-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.505598
• LogD (pH = 7.4): -0.58068156
• Log P: 2.8527875
• 摩尔折射率: 112.8866 cm^3
• 极化性: 45.324512 Å^3
• 极化表面积: 38.08 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: 3.94
• LOG S: -1.47
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 8