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

• ChemBase编号: 830178
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(OCC2(CNCCC2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)OCC1(C)CCCNC1)Cc1nccn1C
• InChI: InChI=1S/C20H29N5O2/c1-4-25(13-17-22-10-11-24(17)3)19(26)16-6-7-18(23-12-16)27-15-20(2)8-5-9-21-14-20/h6-7,10-12,21H,4-5,8-9,13-15H2,1-3H3
• InChIKey: ORKFAPTZOVDBOU-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-methylpiperidin-3-yl)methoxy]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[(3-methylpiperidin-3-yl)methoxy]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(3-methyl-3-piperidinyl)methoxy]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3770046
• LogD (pH = 7.4): -1.1108054
• Log P: 1.3882729
• 摩尔折射率: 105.3078 cm^3
• 极化性: 40.32923 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6