1-(2,6-dimethoxypyridine-3-carbonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 413750
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-24(15-13-17-8-5-4-6-9-17)18-10-7-14-25(16-18)22(26)19-11-12-20(27-2)23-21(19)28-3/h4-6,8-9,11-12,18H,7,10,13-16H2,1-3H3
• InChIKey: SBWKKPGFAMMQAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23599464
• LogD (pH = 7.4): 1.840623
• Log P: 3.4244816
• 摩尔折射率: 110.9242 cm^3
• 极化性: 42.356102 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.71
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5