2-(3-phenylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 584056
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c2cc(C(=O)N3CC(OCC3)CCCc3ccccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-21(18-9-10-22-20(13-18)26-15-23-24-16-26)25-11-12-28-19(14-25)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,15-16,19H,4,7-8,11-12,14H2
• InChIKey: WSKINRLAZQXRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 2-(3-phenylpropyl)-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]morpholine
• 别名: 2-(3-phenylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1939662
• LogD (pH = 7.4): 2.1942706
• Log P: 2.1942744
• 摩尔折射率: 118.5653 cm^3
• 极化性: 40.180607 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6