3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 659986
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C20H29N5O2S/c1-23-15-21-22-20(23)28-19-7-5-17(27-19)14-24-12-8-16(9-13-24)4-6-18(26)25-10-2-3-11-25/h5,7,15-16H,2-4,6,8-14H2,1H3
• InChIKey: QACFOXLNOFJQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.734353
• LogD (pH = 7.4): 1.0381616
• Log P: 1.8344219
• 摩尔折射率: 113.1846 cm^3
• 极化性: 42.788116 Å^3
• 极化表面积: 67.4 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: 0.83
• LOG S: -3.61
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7