(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-ol

• ChemBase编号: 539398
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(noc1C(C)C)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1noc(n1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C18H27N5O2/c1-13(2)17-20-18(21-25-17)23-11-8-15(16(24)12-23)22(3)10-7-14-6-4-5-9-19-14/h4-6,9,13,15-16,24H,7-8,10-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: OHMPMESEVKNGPB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.205076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1721807
• LogD (pH = 7.4): 0.48321912
• Log P: 1.966485
• 摩尔折射率: 97.8719 cm^3
• 极化性: 36.799473 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: 0.46
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6