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

• ChemBase编号: 535845
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(noc1CC(C)C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CC(Cc1onc(n1)CN(C1CCN(CC1)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)11-19-21-18(22-25-19)14-24(13-16-5-4-8-20-12-16)17-6-9-23(3)10-7-17/h4-5,8,12,15,17H,6-7,9-11,13-14H2,1-3H3
• InChIKey: ZFOZIDVAWSVELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-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): -0.9237671
• LogD (pH = 7.4): 0.80740166
• Log P: 2.30738
• 摩尔折射率: 100.8515 cm^3
• 极化性: 38.469555 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.4
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7