1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 350293
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CC2CCN(CC2)CCC)CCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H33N3O2/c1-4-9-22-11-7-16(8-12-22)13-20(24)23-10-5-6-18(23)17-14-19(15(2)3)25-21-17/h14-16,18H,4-13H2,1-3H3
• InChIKey: NELMNCIITOTPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49360824
• LogD (pH = 7.4): 0.9044864
• Log P: 2.8469222
• 摩尔折射率: 100.7973 cm^3
• 极化性: 38.81276 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6