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

• ChemBase编号: 602215
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C1(c2ncc(cc2)C)(CN(CC2Oc3c(C2)cccc3)C)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-17-7-8-21(24-14-17)22(9-11-23-12-10-22)16-25(2)15-19-13-18-5-3-4-6-20(18)26-19/h3-8,14,19,23H,9-13,15-16H2,1-2H3
• InChIKey: VVLREIYYBILSQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0688336
• LogD (pH = 7.4): -0.65331435
• Log P: 3.2316377
• 摩尔折射率: 105.4999 cm^3
• 极化性: 41.345177 Å^3
• 极化表面积: 37.39 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.31
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5