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

• ChemBase编号: 450228
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(o1)Sc1nncn1C)Cc1ccncc1
• InChI: InChI=1S/C21H28N6OS/c1-3-27(13-17-8-10-22-11-9-17)18-5-4-12-26(14-18)15-19-6-7-20(28-19)29-21-24-23-16-25(21)2/h6-11,16,18H,3-5,12-15H2,1-2H3
• InChIKey: WVKZKLMEGBNIHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9128428
• LogD (pH = 7.4): 0.6372122
• Log P: 2.4297519
• 摩尔折射率: 118.9046 cm^3
• 极化性: 45.141933 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.55
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 7