2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 454519
• 分子式: C18H27ClN4O3
• 平均质量: 382.88498
• 单一同位素质量: 382.17716842
• SMILES: c1(C(=O)NCC)c(ccc(NC(=O)NCCN2C(CO)CCCC2)c1)Cl
• Canonical SMILES: CCNC(=O)c1cc(ccc1Cl)NC(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C18H27ClN4O3/c1-2-20-17(25)15-11-13(6-7-16(15)19)22-18(26)21-8-10-23-9-4-3-5-14(23)12-24/h6-7,11,14,24H,2-5,8-10,12H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: WLYXQJPISCEFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N-ethyl-5-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N-ethyl-5-{[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.974717
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2625796
• LogD (pH = 7.4): 0.5115541
• Log P: 1.3749315
• 摩尔折射率: 104.1465 cm^3
• 极化性: 39.10097 Å^3
• 极化表面积: 93.7 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: 2.27
• LOG S: -3.93
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7