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

• ChemBase编号: 497228
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(oc2c(c1)cccc2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc2c(o1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-28-15-14-26-12-8-21(9-13-26)18-27(17-20-6-10-25-11-7-20)19-23-16-22-4-2-3-5-24(22)29-23/h2-7,10-11,16,21H,8-9,12-15,17-19H2,1H3
• InChIKey: BOSXQWRQFNCLHD-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})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (1-benzofuran-2-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (1-benzofuran-2-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2560089
• LogD (pH = 7.4): -0.114450954
• Log P: 2.9409993
• 摩尔折射率: 117.0876 cm^3
• 极化性: 46.71243 Å^3
• 极化表面积: 41.74 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: 3.53
• LOG S: -1.62
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8