6-(3-methoxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 719246
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CC(OC)CCC2)cc1)C(C)C
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-10-13-25(20)12-5-9-23-21(27)17-7-8-19(24-14-17)26-11-4-6-18(15-26)28-3/h7-8,10,13-14,16,18H,4-6,9,11-12,15H2,1-3H3,(H,23,27)
• InChIKey: KAFIXSLIHWTRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-methoxypiperidin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(3-methoxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(3-methoxypiperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2279656
• LogD (pH = 7.4): 2.1250937
• Log P: 2.2844536
• 摩尔折射率: 111.321 cm^3
• 极化性: 41.801147 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8