N-[2-(propan-2-ylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 516650
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: N1(CC(C(=O)NCCSC(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(SCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H36N4OS/c1-18(2)28-14-10-24-22(27)20-6-4-11-26(17-20)21-7-12-25(13-8-21)16-19-5-3-9-23-15-19/h3,5,9,15,18,20-21H,4,6-8,10-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: FXBLNFVEWFWRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propan-2-ylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(isopropylsulfanyl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(isopropylthio)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.034676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8547912
• LogD (pH = 7.4): -0.9892921
• Log P: 1.7277241
• 摩尔折射率: 119.2334 cm^3
• 极化性: 46.606255 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.26
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8