3,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 373122
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H31N3O2/c1-15-6-7-19-16(2)21(27-20(19)13-15)22(26)23-17-5-4-10-25(14-17)18-8-11-24(3)12-9-18/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3,(H,23,26)
• InChIKey: YCJVLDBWSFAQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.1746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8500103
• LogD (pH = 7.4): 0.7568075
• Log P: 2.6645446
• 摩尔折射率: 109.5155 cm^3
• 极化性: 42.939735 Å^3
• 极化表面积: 48.72 Å^2