1-[2-({[2-chloro-5-(methylcarbamoyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 638470
• 分子式: C17H24ClN5O3
• 平均质量: 381.85716
• 单一同位素质量: 381.15676733
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(C(=O)NC)ccc2Cl)CCC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCN1CCCC(C1)C(=O)N)Cl
• InChI: InChI=1S/C17H24ClN5O3/c1-20-16(25)11-4-5-13(18)14(9-11)22-17(26)21-6-8-23-7-2-3-12(10-23)15(19)24/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,19,24)(H,20,25)(H2,21,22,26)
• InChIKey: YYKRNMBIXFZEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-chloro-5-(methylcarbamoyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[2-chloro-5-(methylcarbamoyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-{[({2-chloro-5-[(methylamino)carbonyl]phenyl}amino)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.027756
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5130997
• LogD (pH = 7.4): -0.7423883
• Log P: 0.22016777
• 摩尔折射率: 101.3435 cm^3
• 极化性: 37.886528 Å^3
• 极化表面积: 116.56 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: 4
• Log P: 0.28
• LOG S: -3.53
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6