1-(2-hydroxyethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 712472
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: C(=O)(N(CCSc1ccc(cc1)C)C)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C18H28N2O2S/c1-15-3-5-17(6-4-15)23-14-12-19(2)18(22)16-7-9-20(10-8-16)11-13-21/h3-6,16,21H,7-14H2,1-2H3
• InChIKey: SFBUIWHTYNBPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0747467
• LogD (pH = 7.4): 0.65065706
• Log P: 1.8972616
• 摩尔折射率: 98.3702 cm^3
• 极化性: 38.018574 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7