1-(2,6-dimethoxypyridine-3-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 544336
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-7-8-16(12-15(14)2)22-17-6-5-11-24(13-17)21(25)18-9-10-19(26-3)23-20(18)27-4/h7-10,12,17,22H,5-6,11,13H2,1-4H3
• InChIKey: ZUKKPVAFEUFABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridine-3-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(2,6-dimethoxypyridine-3-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.544466
• LogD (pH = 7.4): 3.6917999
• Log P: 3.6940446
• 摩尔折射率: 107.9027 cm^3
• 极化性: 40.05473 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 4.0
• LOG S: -5.7
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3