N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(3-propoxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 352386
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(OCCC)CCC2)cc1)CC
• Canonical SMILES: CCCOC1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C21H31N5O2/c1-4-13-28-18-7-6-11-26(15-18)19-9-8-17(14-23-19)21(27)25(5-2)16-20-22-10-12-24(20)3/h8-10,12,14,18H,4-7,11,13,15-16H2,1-3H3
• InChIKey: OAJSTALJQYMTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(3-propoxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(3-propoxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(3-propoxy-1-piperidinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6826377
• LogD (pH = 7.4): 2.2948303
• Log P: 2.31364
• 摩尔折射率: 111.582 cm^3
• 极化性: 41.796997 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5