2-[2-(4-chlorophenyl)morpholin-4-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 443615
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H20ClN3O2/c20-15-3-1-13(2-4-15)17-12-23(9-10-25-17)18-11-14(7-8-21-18)19(24)22-16-5-6-16/h1-4,7-8,11,16-17H,5-6,9-10,12H2,(H,22,24)
• InChIKey: TVMFPCHKVZXGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[2-(4-chlorophenyl)morpholin-4-yl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.407229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.113416
• LogD (pH = 7.4): 3.1670089
• Log P: 3.16774
• 摩尔折射率: 97.9916 cm^3
• 极化性: 36.998657 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4