3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 738445
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(c(cc(n1)C)C)CNCCC(=O)N1CC(CCC1)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCCC(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C18H29N3O2/c1-13-6-5-9-21(12-13)17(22)7-8-19-11-16-14(2)10-15(3)20-18(16)23-4/h10,13,19H,5-9,11-12H2,1-4H3
• InChIKey: IMLZUWAMDASDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68352556
• LogD (pH = 7.4): 1.0377425
• Log P: 1.9662446
• 摩尔折射率: 92.5717 cm^3
• 极化性: 35.897152 Å^3
• 极化表面积: 54.46 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: 2.96
• LOG S: -4.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6