2-(3-{4-[(2-cyanophenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 418281
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H27N5O2/c21-12-16-4-1-2-5-17(16)13-23-8-10-25(11-9-23)20(27)18-6-3-7-24(14-18)15-19(22)26/h1-2,4-5,18H,3,6-11,13-15H2,(H2,22,26)
• InChIKey: TVELMLCXFQWFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(2-cyanophenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(3-{4-[(2-cyanophenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-(3-{[4-(2-cyanobenzyl)-1-piperazinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.239727
• LogD (pH = 7.4): -0.21237673
• Log P: 0.15832667
• 摩尔折射率: 104.1227 cm^3
• 极化性: 40.11186 Å^3
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.55
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 5