N-{2-[4-(cyclopropylmethyl)morpholin-2-yl]ethyl}-5-methylpyridine-3-carboxamide

• ChemBase编号: 615530
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)NCCC2OCCN(CC3CC3)C2)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)NCCC1OCCN(C1)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-13-8-15(10-18-9-13)17(21)19-5-4-16-12-20(6-7-22-16)11-14-2-3-14/h8-10,14,16H,2-7,11-12H2,1H3,(H,19,21)
• InChIKey: VZYROTDZQRZHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(cyclopropylmethyl)morpholin-2-yl]ethyl}-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-(cyclopropylmethyl)morpholin-2-yl]ethyl}-5-methylpyridine-3-carboxamide
• 别名: N-{2-[4-(cyclopropylmethyl)morpholin-2-yl]ethyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.9370365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3407283
• LogD (pH = 7.4): 0.4242604
• Log P: 1.0437593
• 摩尔折射率: 86.4886 cm^3
• 极化性: 33.207336 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.23
• LOG S: -2.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6