N-ethyl-1-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 459736
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(c1c(ccs1)C)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1sccc1C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3OS/c1-3-21(13-16-6-9-20-10-7-16)17-5-4-11-22(14-17)19(23)18-15(2)8-12-24-18/h6-10,12,17H,3-5,11,13-14H2,1-2H3
• InChIKey: ZGKWMVRHBLIBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(3-methyl-2-thienyl)carbonyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15801169
• LogD (pH = 7.4): 1.9077342
• Log P: 3.0453587
• 摩尔折射率: 99.2955 cm^3
• 极化性: 37.80615 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.34
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4