N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 332168
• 分子式: C25H28N2O2S
• 平均质量: 420.56702
• 单一同位素质量: 420.18714915
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2sc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C25H28N2O2S/c1-18-9-14-22(30-18)17-27-15-5-6-20(16-27)25(28)26-24-8-4-3-7-23(24)19-10-12-21(29-2)13-11-19/h3-4,7-14,20H,5-6,15-17H2,1-2H3,(H,26,28)
• InChIKey: ZRBVKUMGUJJNLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-[(5-methyl-2-thienyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3016617
• LogD (pH = 7.4): 3.7314627
• Log P: 5.626259
• 摩尔折射率: 124.6515 cm^3
• 极化性: 48.70643 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5