N,2,2,6,6-pentamethyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-amine

• ChemBase编号: 571457
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H29N5OS/c1-17(2)9-13(10-18(3,4)21-17)22(5)11-14-7-8-15(24-14)25-16-20-19-12-23(16)6/h7-8,12-13,21H,9-11H2,1-6H3
• InChIKey: NCTFRPREHOXMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.986743
• LogD (pH = 7.4): -1.0916586
• Log P: 2.1199956
• 摩尔折射率: 104.7404 cm^3
• 极化性: 40.13271 Å^3
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.62
• 极化表面积: 59.12 Å^2
• 可自由旋转的化学键: 5