1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(methylsulfanyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 865275
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCSC)CC1
• Canonical SMILES: CSCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H34N4OS/c1-17-4-3-5-19(23-17)16-24-11-8-20(9-12-24)25-13-6-18(7-14-25)21(26)22-10-15-27-2/h3-5,18,20H,6-16H2,1-2H3,(H,22,26)
• InChIKey: RNVHQZXOLNURLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(methylsulfanyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(methylsulfanyl)ethyl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(methylthio)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9765005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.796799
• LogD (pH = 7.4): -1.1842673
• Log P: 1.2188315
• 摩尔折射率: 114.1909 cm^3
• 极化性: 44.684128 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -3.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6