N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide

• ChemBase编号: 378293
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C21H24ClN3O2/c1-25-8-4-15(5-9-25)21(26)24-13-18-11-16-10-17(22)12-19(20(16)27-18)14-2-6-23-7-3-14/h2-3,6-7,10,12,15,18H,4-5,8-9,11,13H2,1H3,(H,24,26)
• InChIKey: KIFZXVYKHXFVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-4-carboxamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7434168
• LogD (pH = 7.4): 0.9323448
• Log P: 2.4573164
• 摩尔折射率: 106.405 cm^3
• 极化性: 42.60138 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: 2.52
• LOG S: -4.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4