N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide

• ChemBase编号: 691105
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(C(=O)N2CCOCC2)ccc1Cl
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H21ClN4O3/c19-15-4-3-14(17(24)22-6-8-26-9-7-22)10-16(15)21-18(25)23-5-1-2-13(11-20)12-23/h3-4,10,13H,1-2,5-9,12H2,(H,21,25)
• InChIKey: KKZWSGDEUNGBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-cyanopiperidine-1-carboxamide
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-3-cyanopiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.906834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2952662
• LogD (pH = 7.4): 1.2952535
• Log P: 1.2952664
• 摩尔折射率: 99.3494 cm^3
• 极化性: 36.813133 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -3.08
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2