N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 495100
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-20-16-25(33)28(21(2)32(20)18-24-19-35-26-10-6-7-11-27(26)36-24)29(34)30-23-12-14-31(15-13-23)17-22-8-4-3-5-9-22/h3-11,16,23-24H,12-15,17-19H2,1-2H3,(H,30,34)
• InChIKey: BTZMJCMHPKRMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.00183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7671726
• LogD (pH = 7.4): 2.5257208
• Log P: 3.1908212
• 摩尔折射率: 142.1228 cm^3
• 极化性: 53.855938 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.21
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6