3-{1-[3-(1-methylpiperidin-3-yl)propanoyl]piperidin-4-yl}benzonitrile

• ChemBase编号: 782799
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C21H29N3O/c1-23-11-3-5-17(16-23)7-8-21(25)24-12-9-19(10-13-24)20-6-2-4-18(14-20)15-22/h2,4,6,14,17,19H,3,5,7-13,16H2,1H3
• InChIKey: AYOWSRJODHUCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1-methylpiperidin-3-yl)propanoyl]piperidin-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[3-(1-methylpiperidin-3-yl)propanoyl]piperidin-4-yl}benzonitrile
• 别名: 3-{1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-piperidinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50158197
• LogD (pH = 7.4): 1.0474821
• Log P: 2.7420988
• 摩尔折射率: 101.5919 cm^3
• 极化性: 39.22401 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4