6-(4-methoxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 858022
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-9-13-24(14-10-18)19-8-7-16(15-23-19)20(25)22-12-4-6-17-5-2-3-11-21-17/h2-3,5,7-8,11,15,18H,4,6,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: RDANREWOTLEVRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxypiperidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-methoxy-1-piperidinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4707983
• LogD (pH = 7.4): 1.6056348
• Log P: 1.6075238
• 摩尔折射率: 102.4817 cm^3
• 极化性: 38.635376 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6