(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 448175
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C1(c2ncc(cc2)C)(CN(CC2Oc3c(OC2)cccc3)C)CCNCC1
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H29N3O2/c1-17-7-8-21(24-13-17)22(9-11-23-12-10-22)16-25(2)14-18-15-26-19-5-3-4-6-20(19)27-18/h3-8,13,18,23H,9-12,14-16H2,1-2H3
• InChIKey: LLHVIEHUGUMYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methyl{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0997496
• LogD (pH = 7.4): -0.59122944
• Log P: 2.862553
• 摩尔折射率: 106.6845 cm^3
• 极化性: 42.08258 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.31
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5