1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 697965
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CCSC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H26N2OS/c1-13-6-7-15(11-14(13)2)18-16-5-4-9-19(12-16)17(20)8-10-21-3/h6-7,11,16,18H,4-5,8-10,12H2,1-3H3
• InChIKey: ZVGGMRSAEOGFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(methylthio)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1308618
• LogD (pH = 7.4): 3.2405188
• Log P: 3.2421134
• 摩尔折射率: 92.9169 cm^3
• 极化性: 35.114204 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4