N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 597905
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(onc1CCN(C(=O)C1CN(C2CCOCC2)CCC1)C)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H30N4O3/c1-22(10-6-17-20-18(26-21-17)14-4-5-14)19(24)15-3-2-9-23(13-15)16-7-11-25-12-8-16/h14-16H,2-13H2,1H3
• InChIKey: OPKUUBLRTJZCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4752605
• LogD (pH = 7.4): -1.4376363
• Log P: 1.1074123
• 摩尔折射率: 99.5858 cm^3
• 极化性: 37.944374 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: 1.58
• LOG S: -3.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6