N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 532539
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CSc1ccncc1
• Canonical SMILES: CN(C(=O)CSc1ccncc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3OS/c1-19-6-3-4-8-21(19)11-15-26-14-5-7-20(17-26)16-25(2)23(27)18-28-22-9-12-24-13-10-22/h3-4,6,8-10,12-13,20H,5,7,11,14-18H2,1-2H3
• InChIKey: LMVAOXGUNGBLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.879536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20060861
• LogD (pH = 7.4): 1.2882717
• Log P: 3.246369
• 摩尔折射率: 119.0869 cm^3
• 极化性: 46.038094 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8