N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 369193
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CN1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-7-6-10-23-21(16)19-9-5-8-17-13-18(27-22(17)19)14-24-20(26)15-25-11-3-2-4-12-25/h5-10,18H,2-4,11-15H2,1H3,(H,24,26)
• InChIKey: BXNGNNHMOFGPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.434773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9609761
• LogD (pH = 7.4): 2.6315615
• Log P: 3.0077822
• 摩尔折射率: 106.1141 cm^3
• 极化性: 42.534653 Å^3
• 极化表面积: 54.46 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: 3.8
• LOG S: -4.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5