N-(3,4-dimethoxyphenyl)-1-(6-methylpyridine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 458375
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-6-4-8-17(21-14)20(24)23-11-5-7-16(13-23)22-15-9-10-18(25-2)19(12-15)26-3/h4,6,8-10,12,16,22H,5,7,11,13H2,1-3H3
• InChIKey: HMXXFNYBCPRWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8119782
• LogD (pH = 7.4): 1.9926379
• Log P: 1.9955074
• 摩尔折射率: 101.4128 cm^3
• 极化性: 38.288097 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: 2.19
• LOG S: -3.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3