3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 652324
• 分子式: C21H23ClN4O2S
• 平均质量: 430.95092
• 单一同位素质量: 430.12302468
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C21H23ClN4O2S/c1-14-10-16(22)5-7-18(14)20(27)15-4-3-9-26(11-15)12-17-6-8-19(28-17)29-21-24-23-13-25(21)2/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: NJZLUDNURUEYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.555845
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4174569
• LogD (pH = 7.4): 3.9437213
• Log P: 4.1826572
• 摩尔折射率: 118.361 cm^3
• 极化性: 44.542248 Å^3
• 极化表面积: 64.16 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: 6
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.21
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6