3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidine

• ChemBase编号: 462512
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(onc1CCOC)C1CN(C(=O)C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H32N4O3/c1-14(2)22-10-6-15(7-11-22)19(24)23-9-4-5-16(13-23)18-20-17(21-26-18)8-12-25-3/h14-16H,4-13H2,1-3H3
• InChIKey: GMCFIAKIKQABJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpiperidine-4-carbonyl)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(1-isopropyl-4-piperidinyl)carbonyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8832473
• LogD (pH = 7.4): -0.38702893
• Log P: 1.542516
• 摩尔折射率: 101.6292 cm^3
• 极化性: 38.662556 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.3
• LOG S: -2.97
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6