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

• ChemBase编号: 603901
• 分子式: C25H28N2O2S
• 平均质量: 420.56702
• 单一同位素质量: 420.18714915
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C25H28N2O2S/c1-18-9-10-24(30-18)17-27-13-11-19(12-14-27)25(28)26-22-7-3-5-20(15-22)21-6-4-8-23(16-21)29-2/h3-10,15-16,19H,11-14,17H2,1-2H3,(H,26,28)
• InChIKey: XYIFIYLHPZCVCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2669222
• LogD (pH = 7.4): 3.857986
• Log P: 5.470351
• 摩尔折射率: 124.8055 cm^3
• 极化性: 48.706867 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: 4.99
• LOG S: -5.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5