(3R,5R)-5-(morpholine-4-carbonyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 321176
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)C(C)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H29N5O4/c1-12(2)16-21-15(27-22-16)3-4-20-17(24)13-9-14(11-19-10-13)18(25)23-5-7-26-8-6-23/h12-14,19H,3-11H2,1-2H3,(H,20,24)/t13-,14-/m1/s1
• InChIKey: CMXIXOPOCXZBFY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.175124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2940788
• LogD (pH = 7.4): -1.7457987
• Log P: -0.18462807
• 摩尔折射率: 99.4971 cm^3
• 极化性: 38.100918 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.62
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6