N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 452946
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)CCC1N(C)CCCC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C18H29N3O/c1-14-11-15(2)19-16(12-14)13-21(4)18(22)9-8-17-7-5-6-10-20(17)3/h11-12,17H,5-10,13H2,1-4H3
• InChIKey: RZWFHFHWVBEIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7353268
• LogD (pH = 7.4): -0.02069887
• Log P: 1.9774336
• 摩尔折射率: 90.5211 cm^3
• 极化性: 35.22299 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5