1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 609312
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(n(cnn1)C)CC1CCN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H23ClN4O/c1-23-13-21-22-19(23)9-14-4-6-24(7-5-14)11-15-8-16-10-17(20)2-3-18(16)25-12-15/h2-3,8,10,13-14H,4-7,9,11-12H2,1H3
• InChIKey: QRUYPBMJLNWNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.503819
• LogD (pH = 7.4): 1.270312
• Log P: 2.1782217
• 摩尔折射率: 102.8624 cm^3
• 极化性: 38.39375 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.68
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4