2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 372625
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(C#N)cccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O/c24-16-19-6-1-2-7-20(19)17-25-14-9-22(10-15-25)27-13-5-8-21(18-27)23(28)26-11-3-4-12-26/h1-2,6-7,21-22H,3-5,8-15,17-18H2
• InChIKey: GJLIZEKFOXOIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9523662
• LogD (pH = 7.4): -0.53637934
• Log P: 2.0727699
• 摩尔折射率: 113.1579 cm^3
• 极化性: 43.702587 Å^3
• 极化表面积: 50.58 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.18
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 4