(3R,5R)-5-(morpholine-4-carbonyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide

• ChemBase编号: 506618
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n12c(nnc1CCCC2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H28N6O3/c25-17(20-12-16-22-21-15-3-1-2-4-24(15)16)13-9-14(11-19-10-13)18(26)23-5-7-27-8-6-23/h13-14,19H,1-12H2,(H,20,25)/t13-,14-/m1/s1
• InChIKey: XWHJIEFMWXGBTB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0449557
• LogD (pH = 7.4): -3.568471
• Log P: -2.0095356
• 摩尔折射率: 100.3605 cm^3
• 极化性: 38.099953 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.97
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4