2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-5-carboxamide

• ChemBase编号: 625689
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc3cc(oc3cc2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H29N3O2/c1-15-12-17-13-16(5-6-20(17)26-15)21(25)22-18-4-3-9-24(14-18)19-7-10-23(2)11-8-19/h5-6,12-13,18-19H,3-4,7-11,14H2,1-2H3,(H,22,25)
• InChIKey: JLQLZNACTWHRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.904941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7830946
• LogD (pH = 7.4): -0.12012253
• Log P: 1.9172621
• 摩尔折射率: 104.7053 cm^3
• 极化性: 41.165863 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.14
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3