1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 405492
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N4O3/c1-23-13-21-22-18(23)10-14-6-8-24(9-7-14)20(25)16-11-15-4-3-5-17(26-2)19(15)27-12-16/h3-5,13-14,16H,6-12H2,1-2H3
• InChIKey: FNMZLVYOMVLPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88660294
• LogD (pH = 7.4): 0.88753283
• Log P: 0.8875447
• 摩尔折射率: 103.4762 cm^3
• 极化性: 38.9246 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4