1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 461504
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1sccc1C)NCCc1ccccc1
• InChI: InChI=1S/C25H33N3O2S/c1-19-12-18-31-23(19)25(30)28-16-10-22(11-17-28)27-14-8-21(9-15-27)24(29)26-13-7-20-5-3-2-4-6-20/h2-6,12,18,21-22H,7-11,13-17H2,1H3,(H,26,29)
• InChIKey: VBCIGTGJUXESRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-[(3-methyl-2-thienyl)carbonyl]-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05719717
• LogD (pH = 7.4): 1.4388794
• Log P: 3.2273254
• 摩尔折射率: 126.7804 cm^3
• 极化性: 48.39708 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6