2,4-dimethyl-N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 466726
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(CC2)NCCSC)cc1
• Canonical SMILES: CSCCNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C23H31N3OS/c1-17-4-9-22(18(2)16-17)23(27)25-20-5-7-21(8-6-20)26-13-10-19(11-14-26)24-12-15-28-3/h4-9,16,19,24H,10-15H2,1-3H3,(H,25,27)
• InChIKey: FHTLTZSWJZMTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[2-(methylthio)ethyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4117788
• LogD (pH = 7.4): 2.1228025
• Log P: 4.6361446
• 摩尔折射率: 123.3848 cm^3
• 极化性: 46.215923 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.76
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6