1-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 596925
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nnc(o1)CN1CCC(CC1)(C(=O)C)c1ccccc1)C1CC1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14(23)19(16-5-3-2-4-6-16)9-11-22(12-10-19)13-17-20-21-18(24-17)15-7-8-15/h2-6,15H,7-13H2,1H3
• InChIKey: RLCUHOYKLLRWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.699162
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81278497
• LogD (pH = 7.4): 1.8977071
• Log P: 1.9646641
• 摩尔折射率: 93.2222 cm^3
• 极化性: 35.346783 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.8
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5