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

• ChemBase编号: 613070
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H26N4O3/c22-16-8-11-25(12-9-16)20-6-5-15(13-24-20)21(26)23-10-7-17-14-27-18-3-1-2-4-19(18)28-17/h1-6,13,16-17H,7-12,14,22H2,(H,23,26)
• InChIKey: RSSTUFIGHHRTGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9307654
• LogD (pH = 7.4): -1.3083556
• Log P: 1.1781491
• 摩尔折射率: 107.5821 cm^3
• 极化性: 41.000813 Å^3
• 极化表面积: 89.71 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: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5