N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 490224
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C23H27N3O3/c1-23(2)12-18-11-16(6-8-20(18)29-23)13-25-22(28)17-7-9-21(27)26(14-17)15-19-5-3-4-10-24-19/h3-6,8,10-11,17H,7,9,12-15H2,1-2H3,(H,25,28)
• InChIKey: GHQDRTMUIBYJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.218537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7584492
• LogD (pH = 7.4): 1.775908
• Log P: 1.7761354
• 摩尔折射率: 109.9363 cm^3
• 极化性: 42.67485 Å^3
• 极化表面积: 71.53 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: 2.03
• LOG S: -4.18
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5