3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 314279
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: N1(C2CCN(C(=O)CCc3nnc(o3)CCC3CCCCC3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C24H40N4O3/c1-18-16-28(17-19(2)30-18)21-12-14-27(15-13-21)24(29)11-10-23-26-25-22(31-23)9-8-20-6-4-3-5-7-20/h18-21H,3-17H2,1-2H3/t18-,19+
• InChIKey: OCVGKNGNCWZYDV-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}propan-1-one
• 别名: (2R*,6S*)-4-(1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43112734
• LogD (pH = 7.4): 1.3350084
• Log P: 2.0542154
• 摩尔折射率: 122.1154 cm^3
• 极化性: 47.125294 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -4.74
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7