2-(4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 675836
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1c(onc1CCOC)C1CN(C(=O)C2CCN(CC(=O)N)CC2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H29N5O4/c1-26-10-6-16-20-17(27-21-16)14-3-2-7-23(11-14)18(25)13-4-8-22(9-5-13)12-15(19)24/h13-14H,2-12H2,1H3,(H2,19,24)
• InChIKey: YEHSKJXSMPNNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[4-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2182617
• LogD (pH = 7.4): -0.70974314
• Log P: -0.48549587
• 摩尔折射率: 100.3686 cm^3
• 极化性: 38.10061 Å^3
• 极化表面积: 114.79 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: 7
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7