1-[(2-fluorophenyl)methyl]-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine

• ChemBase编号: 476933
• 分子式: C21H26FN5OS
• 平均质量: 415.5274432
• 单一同位素质量: 415.1842097
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H26FN5OS/c1-25(14-18-9-10-20(28-18)29-21-24-23-15-26(21)2)17-7-5-11-27(13-17)12-16-6-3-4-8-19(16)22/h3-4,6,8-10,15,17H,5,7,11-14H2,1-2H3
• InChIKey: NRQOPZXNHZMNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42563078
• LogD (pH = 7.4): 2.2022805
• Log P: 3.4333181
• 摩尔折射率: 116.5293 cm^3
• 极化性: 43.862656 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.26
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7