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

• ChemBase编号: 823118
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(cc(C(=O)NCC)cc2)C)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-3-21-18(26)14-6-7-16(13(2)11-14)23-19(27)22-8-10-24-9-4-5-15(12-24)17(20)25/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,20,25)(H,21,26)(H2,22,23,27)
• InChIKey: LLRCEWRIKMYARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095645
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2782185
• LogD (pH = 7.4): -0.51019496
• Log P: 0.48635244
• 摩尔折射率: 106.3285 cm^3
• 极化性: 39.548042 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.51
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7