N-[(3-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 794574
• 分子式: C19H27ClN2O2S
• 平均质量: 382.94788
• 单一同位素质量: 382.14817679
• SMILES: N1(C(=O)CCSC)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN2O2S/c1-25-12-9-19(24)22-10-7-15(8-11-22)5-6-18(23)21-14-16-3-2-4-17(20)13-16/h2-4,13,15H,5-12,14H2,1H3,(H,21,23)
• InChIKey: TVMCRKDIWLDEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[3-(methylthio)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.891664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.926739
• LogD (pH = 7.4): 2.9267392
• Log P: 2.9267392
• 摩尔折射率: 105.0348 cm^3
• 极化性: 40.884056 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7