N,N-dimethyl-6-(2-methylphenyl)-3-(4-methylpiperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 324478
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-15-11-13-24(14-12-15)21(25)18-9-10-19(22-20(18)23(3)4)17-8-6-5-7-16(17)2/h5-10,15H,11-14H2,1-4H3
• InChIKey: YMMYZLNYSKLCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(2-methylphenyl)-3-(4-methylpiperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-6-(2-methylphenyl)-3-(4-methylpiperidine-1-carbonyl)pyridin-2-amine
• 别名: N,N-dimethyl-6-(2-methylphenyl)-3-[(4-methyl-1-piperidinyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.405063
• LogD (pH = 7.4): 4.439492
• Log P: 4.4399495
• 摩尔折射率: 104.011 cm^3
• 极化性: 40.158234 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2