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

• ChemBase编号: 738143
• 分子式: C18H27ClN4O3
• 平均质量: 382.88498
• 单一同位素质量: 382.17716842
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(c(cc2)OCCC)Cl)CCC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H27ClN4O3/c1-2-10-26-16-6-5-14(11-15(16)19)22-18(25)21-7-9-23-8-3-4-13(12-23)17(20)24/h5-6,11,13H,2-4,7-10,12H2,1H3,(H2,20,24)(H2,21,22,25)
• InChIKey: SJXJIJRSOBGWOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9063845
• LogD (pH = 7.4): 0.86067396
• Log P: 1.8675104
• 摩尔折射率: 103.1042 cm^3
• 极化性: 39.372093 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8