N-(1-benzothiophen-5-ylmethyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 769884
• 分子式: C23H23ClN2O2S
• 平均质量: 426.95892
• 单一同位素质量: 426.11687667
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C23H23ClN2O2S/c24-20-5-1-16(2-6-20)9-11-26-15-19(4-8-22(26)27)23(28)25-14-17-3-7-21-18(13-17)10-12-29-21/h1-3,5-7,10,12-13,19H,4,8-9,11,14-15H2,(H,25,28)
• InChIKey: NQXRYFPWRMNUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.215143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1016974
• LogD (pH = 7.4): 4.101698
• Log P: 4.101698
• 摩尔折射率: 116.6855 cm^3
• 极化性: 46.200756 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6