N-(propan-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 437440
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)23-20(25)17-5-9-22-19(12-17)24-10-6-18(7-11-24)26-14-16-4-3-8-21-13-16/h3-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-2H3,(H,23,25)
• InChIKey: LBUPDQQWASUVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-isopropyl-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.420452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6530252
• LogD (pH = 7.4): 1.7721137
• Log P: 1.7737609
• 摩尔折射率: 102.7169 cm^3
• 极化性: 38.631508 Å^3
• 极化表面积: 67.35 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: 1
• Log P: -0.49
• LOG S: -1.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6