N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 376294
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(ncc(c1OC)C)CN(C(=O)C1CCN(CC1)C(C)C)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-13(2)22-9-7-16(8-10-22)19(23)21(5)12-17-15(4)18(24-6)14(3)11-20-17/h11,13,16H,7-10,12H2,1-6H3
• InChIKey: HPFDXRFAYDMUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1515472
• LogD (pH = 7.4): 0.15121765
• Log P: 2.1345167
• 摩尔折射率: 97.6321 cm^3
• 极化性: 37.736473 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5