1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 542989
• 分子式: C20H37N3O2S
• 平均质量: 383.59168
• 单一同位素质量: 383.26064844
• SMILES: N1(C2CCN(CC2)CCCSC)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H37N3O2S/c1-26-15-3-9-22-10-7-18(8-11-22)23-12-5-17(6-13-23)20(24)21-16-19-4-2-14-25-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: FNDPKZJPPWSSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[3-(methylthio)propyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.318644
• LogD (pH = 7.4): -1.7993139
• Log P: 1.133645
• 摩尔折射率: 110.632 cm^3
• 极化性: 43.39251 Å^3
• 极化表面积: 44.81 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: 0.92
• LOG S: -2.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7