2-methoxy-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 541514
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CC(CCNC(=O)c2cc(ncc2)OC)CCC1)C1CCOCC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-24-18-13-16(5-9-20-18)19(23)21-8-4-15-3-2-10-22(14-15)17-6-11-25-12-7-17/h5,9,13,15,17H,2-4,6-8,10-12,14H2,1H3,(H,21,23)
• InChIKey: JXMGBQIEBHQPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(oxan-4-yl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• 别名: 2-methoxy-N-{2-[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.812909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3137007
• LogD (pH = 7.4): -1.5450863
• Log P: 1.1598376
• 摩尔折射率: 97.9985 cm^3
• 极化性: 37.65319 Å^3
• 极化表面积: 63.69 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: 3.0
• LOG S: -4.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6