3-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 859698
• 分子式: C19H23ClN2OS
• 平均质量: 362.91672
• 单一同位素质量: 362.12196205
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23ClN2OS/c1-21(19(23)18-17(20)10-13-24-18)16-8-5-11-22(14-16)12-9-15-6-3-2-4-7-15/h2-4,6-7,10,13,16H,5,8-9,11-12,14H2,1H3
• InChIKey: VVTSADNKBDMYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]thiophene-2-carboxamide
• 别名: 3-chloro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7884508
• LogD (pH = 7.4): 3.5557504
• Log P: 4.2855077
• 摩尔折射率: 101.2224 cm^3
• 极化性: 38.771626 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5