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

• ChemBase编号: 818889
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CCSCC)CC1
• Canonical SMILES: CCSCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H34N4O2S/c1-2-29-15-10-21(27)25-13-8-20(9-14-25)26-12-5-6-18(17-26)22(28)24-16-19-7-3-4-11-23-19/h3-4,7,11,18,20H,2,5-6,8-10,12-17H2,1H3,(H,24,28)
• InChIKey: VCGLMUGFUOONPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4036522
• LogD (pH = 7.4): -1.0889356
• Log P: 0.9890674
• 摩尔折射率: 118.4697 cm^3
• 极化性: 46.281673 Å^3
• 极化表面积: 65.54 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: 1.29
• LOG S: -2.05
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8