N-[(3R,4R)-3-hydroxy-1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 693509
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C(=O)(N1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H21N3O3S/c1-26-17-5-3-2-4-14(17)19(25)22-11-8-15(16(23)12-22)21-18(24)13-6-9-20-10-7-13/h2-7,9-10,15-16,23H,8,11-12H2,1H3,(H,21,24)/t15-,16-/m1/s1
• InChIKey: AHZMXCSWQFFHDV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(methylthio)benzoyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8726025
• LogD (pH = 7.4): 0.87564796
• Log P: 0.8756871
• 摩尔折射率: 102.125 cm^3
• 极化性: 38.695885 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4