1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 769737
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NCc4ncccc4)CC3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H30N4O2S/c1-17-5-6-21(30-17)23(29)27-14-9-20(10-15-27)26-12-7-18(8-13-26)22(28)25-16-19-4-2-3-11-24-19/h2-6,11,18,20H,7-10,12-16H2,1H3,(H,25,28)
• InChIKey: YSMSTDLKWIUXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-methyl-2-thienyl)carbonyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3666286
• LogD (pH = 7.4): 0.14861102
• Log P: 1.9349033
• 摩尔折射率: 119.3614 cm^3
• 极化性: 45.6691 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -4.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5