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

• ChemBase编号: 510305
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-26(17-14-21-9-5-6-15-25-21)23(28)13-12-20-8-7-16-27(18-20)24(29)19-30-22-10-3-2-4-11-22/h2-6,9-11,15,20H,7-8,12-14,16-19H2,1H3
• InChIKey: KGNOCNOYJKHJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.845688
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6144776
• LogD (pH = 7.4): 2.6578667
• Log P: 2.6584513
• 摩尔折射率: 122.3942 cm^3
• 极化性: 47.698013 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.57
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9