N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 577277
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(ncs1)C
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H23N3OS/c1-12-6-7-15(9-13(12)2)20-16-5-4-8-21(10-16)18(22)17-14(3)19-11-23-17/h6-7,9,11,16,20H,4-5,8,10H2,1-3H3
• InChIKey: DECOTBFFIJZJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8111622
• LogD (pH = 7.4): 2.958502
• Log P: 2.960747
• 摩尔折射率: 96.0902 cm^3
• 极化性: 35.45695 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.18
• LOG S: -4.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3