N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 836424
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: N1(C(=O)CC)CC(C(=O)NCCSCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O2S/c1-2-17(22)21-9-4-6-15(12-21)18(23)20-8-10-24-13-14-5-3-7-16(19)11-14/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,20,23)
• InChIKey: GKKVNZJXSKASOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-propanoylpiperidine-3-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.082585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.78046
• LogD (pH = 7.4): 2.7804601
• Log P: 2.7804601
• 摩尔折射率: 100.4255 cm^3
• 极化性: 39.049404 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.28
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7