N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 469641
• 分子式: C22H26ClN3O2S
• 平均质量: 431.97874
• 单一同位素质量: 431.14342577
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O2S/c1-29-21-19(6-3-11-24-21)22(28)26-12-9-16(10-13-26)7-8-20(27)25-15-17-4-2-5-18(23)14-17/h2-6,11,14,16H,7-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: NGBWFTHPTGIIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.579892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7274964
• LogD (pH = 7.4): 3.7277691
• Log P: 3.7277725
• 摩尔折射率: 119.5396 cm^3
• 极化性: 45.68584 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -6.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6