N-ethyl-N-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 527818
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-23(2)20(25)16-9-10-19(22-13-16)24-12-6-8-18(14-24)26-15-17-7-4-5-11-21-17/h4-5,7,9-11,13,18H,3,6,8,12,14-15H2,1-2H3
• InChIKey: HJWWOQUMBOXHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-[3-(2-pyridinylmethoxy)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.028458
• LogD (pH = 7.4): 2.1184733
• Log P: 2.1197367
• 摩尔折射率: 102.4518 cm^3
• 极化性: 38.632103 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.27
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6