N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide

• ChemBase编号: 761321
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(Cc2c(C#N)cccc2)CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CCNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,3)19(24)22-11-10-16-7-6-12-23(14-16)15-18-9-5-4-8-17(18)13-21/h4-5,8-9,16H,6-7,10-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: UENXZLVZAAOGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide
• 别名: N-{2-[1-(2-cyanobenzyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.280543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0504185
• LogD (pH = 7.4): 2.8131337
• Log P: 3.505469
• 摩尔折射率: 98.2693 cm^3
• 极化性: 38.112072 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6