3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 862950
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nnc(o1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)C1CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H30N4O3/c24-17(20-12-16-2-1-11-25-16)6-3-14-7-9-23(10-8-14)13-18-21-22-19(26-18)15-4-5-15/h14-16H,1-13H2,(H,20,24)
• InChIKey: VSMZFBFOJDZSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.419858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2848616
• LogD (pH = 7.4): 0.20263539
• Log P: 0.41371298
• 摩尔折射率: 99.2248 cm^3
• 极化性: 37.943295 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8