1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 766566
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: N1(C2CCN(Cc3sc(cc3)C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H32N4OS/c1-18-4-5-22(29-18)17-26-11-8-21(9-12-26)27-13-6-20(7-14-27)23(28)25-16-19-3-2-10-24-15-19/h2-5,10,15,20-21H,6-9,11-14,16-17H2,1H3,(H,25,28)
• InChIKey: BEMFFBCWMCDZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-methyl-2-thienyl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Log P: 2.4968357
• 摩尔折射率: 119.5545 cm^3
• 极化性: 46.17488 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7558134
• LogD (pH = 7.4): -0.20184363

Provided by Chembridge

• Log P: 1.41
• LOG S: -3.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1