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

• ChemBase编号: 853814
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: c1(c2OCOc2ccc1)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1OCO2)CC1CCCO1
• InChI: InChI=1S/C22H34N2O4/c1-25-13-11-23-9-7-18(8-10-23)14-24(16-20-5-3-12-26-20)15-19-4-2-6-21-22(19)28-17-27-21/h2,4,6,18,20H,3,5,7-17H2,1H3
• InChIKey: IOWUBNBXBCDSBP-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})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8578773
• LogD (pH = 7.4): -0.6024393
• Log P: 2.3968964
• 摩尔折射率: 109.9349 cm^3
• 极化性: 43.392063 Å^3
• 极化表面积: 43.4 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: 2.94
• LOG S: -0.22
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8