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

• ChemBase编号: 531562
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C24H24N4O2S/c1-27-16-25-26-24(27)31-22-12-11-19(30-22)15-28-13-5-8-18(14-28)23(29)21-10-4-7-17-6-2-3-9-20(17)21/h2-4,6-7,9-12,16,18H,5,8,13-15H2,1H3
• InChIKey: ZIQNWUQJZJMKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.280113
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0366778
• LogD (pH = 7.4): 3.6849785
• Log P: 4.054668
• 摩尔折射率: 124.9652 cm^3
• 极化性: 48.398376 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: 3.72
• LOG S: -5.04
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6