N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 634422
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: N1(C(=O)CSc2ccncc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)CSc1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C23H30N4O2S/c1-26(16-11-20-6-2-3-12-25-20)22(28)8-7-19-5-4-15-27(17-19)23(29)18-30-21-9-13-24-14-10-21/h2-3,6,9-10,12-14,19H,4-5,7-8,11,15-18H2,1H3
• InChIKey: CCETYLNLBYYMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 18.845621
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.294867
• LogD (pH = 7.4): 1.4387056
• Log P: 1.4407789
• 摩尔折射率: 120.2373 cm^3
• 极化性: 46.798794 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.64
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 9