1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 564479
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(Cc2cc(OCCCCN3CCCCC3)ccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cccc(c1)OCCCCN1CCCCC1
• InChI: InChI=1S/C22H33N3O/c23-17-21-9-7-14-25(19-21)18-20-8-6-10-22(16-20)26-15-5-4-13-24-11-2-1-3-12-24/h6,8,10,16,21H,1-5,7,9,11-15,18-19H2
• InChIKey: MZKRJVJOWWYEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile
• 别名: 1-[3-(4-piperidin-1-ylbutoxy)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9666337
• LogD (pH = 7.4): 1.0960903
• Log P: 3.4902713
• 摩尔折射率: 107.9422 cm^3
• 极化性: 41.92318 Å^3
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.97
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 8