1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 490570
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(oc(n1)CN(C1CCN(CC1)C)Cc1cnccc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-25-12-9-19(10-13-25)26(15-17-6-5-11-22-14-17)16-20-23-24-21(27-20)18-7-3-2-4-8-18/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3
• InChIKey: HYVXPWQKYNQDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9857025
• LogD (pH = 7.4): 0.0068256375
• Log P: 1.5276258
• 摩尔折射率: 117.8617 cm^3
• 极化性: 41.474648 Å^3
• 极化表面积: 58.29 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: 1.74
• LOG S: -1.03
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6