N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 493986
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O4/c1-27-17-9-12-25(13-10-17)21-7-6-16(14-24-21)22(26)23-11-8-18-15-28-19-4-2-3-5-20(19)29-18/h2-7,14,17-18H,8-13,15H2,1H3,(H,23,26)
• InChIKey: DXWWBDZAXOLZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(4-methoxy-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.614558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8388143
• LogD (pH = 7.4): 1.926901
• Log P: 1.9281574
• 摩尔折射率: 110.6758 cm^3
• 极化性: 42.01852 Å^3
• 极化表面积: 72.92 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: 2.76
• LOG S: -5.9
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5