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

• ChemBase编号: 682027
• 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)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-8-5-13-24(15-18)19-10-9-16(14-23-19)20(25)22-12-4-7-17-6-2-3-11-21-17/h2-3,6,9-11,14,18H,4-5,7-8,12-13,15H2,1H3,(H,22,25)
• InChIKey: OYBCXZOQWBRAPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9325321
• LogD (pH = 7.4): 2.063105
• Log P: 2.0649266
• 摩尔折射率: 102.2609 cm^3
• 极化性: 38.6353 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: 2.16
• LOG S: -5.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6