2-(5-acetylthiophen-3-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 317291
• 分子式: C23H29ClN2O2S
• 平均质量: 433.00656
• 单一同位素质量: 432.16382686
• SMILES: c1(scc(c1)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C23H29ClN2O2S/c1-17(27)22-12-20(16-29-22)13-23(28)25(2)14-19-4-3-10-26(15-19)11-9-18-5-7-21(24)8-6-18/h5-8,12,16,19H,3-4,9-11,13-15H2,1-2H3
• InChIKey: LPQXZQCQSMGEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.921624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61799616
• LogD (pH = 7.4): 2.1595328
• Log P: 3.8680751
• 摩尔折射率: 120.6166 cm^3
• 极化性: 46.372707 Å^3
• 极化表面积: 40.62 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: 3.5
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8