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

• ChemBase编号: 350826
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H34N4OS/c1-27-15-5-11-24-13-8-20(9-14-24)25-12-4-6-18(17-25)21(26)23-16-19-7-2-3-10-22-19/h2-3,7,10,18,20H,4-6,8-9,11-17H2,1H3,(H,23,26)
• InChIKey: KNGUHZSVEWZFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.082724
• LogD (pH = 7.4): -1.6556745
• Log P: 1.459236
• 摩尔折射率: 114.1568 cm^3
• 极化性: 44.761013 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: 1.63
• LOG S: -3.09
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7