1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 426584
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(cc(C#N)cc2)CC)CCC1
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-2-14-10-13(11-19)5-6-16(14)22-18(25)21-7-9-23-8-3-4-15(12-23)17(20)24/h5-6,10,15H,2-4,7-9,12H2,1H3,(H2,20,24)(H2,21,22,25)
• InChIKey: WSWBRKYMIWSZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(4-cyano-2-ethylphenyl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(4-cyano-2-ethylphenyl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4110836
• LogD (pH = 7.4): 0.35669824
• Log P: 1.355893
• 摩尔折射率: 97.9274 cm^3
• 极化性: 36.686886 Å^3
• 极化表面积: 111.25 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: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 111.25 Å^2
• 可自由旋转的化学键: 6