N-[(3R,4R)-3-hydroxy-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 369977
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H22N4O4/c25-17-13-23(10-7-15(17)22-19(26)14-5-8-21-9-6-14)11-12-24-16-3-1-2-4-18(16)28-20(24)27/h1-6,8-9,15,17,25H,7,10-13H2,(H,22,26)/t15-,17-/m1/s1
• InChIKey: ATTYPDIBTMJNDL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]piperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6724347
• LogD (pH = 7.4): -0.092791855
• Log P: 0.19056894
• 摩尔折射率: 101.8355 cm^3
• 极化性: 39.182644 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.31
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5