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

• ChemBase编号: 597583
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nnc(o1)C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nnc(o1)C)Cc1cccnc1
• InChI: InChI=1S/C16H23N5O/c1-13-18-19-16(22-13)12-21(11-14-4-3-7-17-10-14)15-5-8-20(2)9-6-15/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3
• InChIKey: MOTKQLPGNWSBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-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): -3.666285
• LogD (pH = 7.4): -1.8768204
• Log P: -0.3740797
• 摩尔折射率: 87.2008 cm^3
• 极化性: 32.947 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: 0.11
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5