1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 758992
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-24-12-3-2-7-19(24)21(25)23-14-17-13-16-5-4-6-18(20(16)26-17)15-8-10-22-11-9-15/h4-6,8-11,17,19H,2-3,7,12-14H2,1H3,(H,23,25)
• InChIKey: DAGWTJCEQLEESV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidine-2-carboxamide
• 别名: 1-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.288546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21142372
• LogD (pH = 7.4): 1.9264537
• Log P: 2.3204668
• 摩尔折射率: 101.1902 cm^3
• 极化性: 40.76448 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4