(2H-1,3-benzodioxol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 598816
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c2OCOc2ccc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1OCO2)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O3/c1-27-14-13-25-11-7-20(8-12-25)16-26(15-19-5-9-24-10-6-19)17-21-3-2-4-22-23(21)29-18-28-22/h2-6,9-10,20H,7-8,11-18H2,1H3
• InChIKey: KJFAZQSAPBPOOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.095316
• LogD (pH = 7.4): 0.17022891
• Log P: 2.4851081
• 摩尔折射率: 114.1359 cm^3
• 极化性: 44.75497 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.77
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8