4-[2-({4-benzyl-5-[1-(furan-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 658723
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2occc2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H33N5O2S/c1-2-5-21(6-3-1)19-30-24(22-8-10-29(11-9-22)20-23-7-4-15-32-23)26-27-25(30)33-18-14-28-12-16-31-17-13-28/h1-7,15,22H,8-14,16-20H2
• InChIKey: ADYBONYWUCGLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-benzyl-5-[1-(furan-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-benzyl-5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(2-furylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30306432
• LogD (pH = 7.4): 2.215727
• Log P: 3.0898094
• 摩尔折射率: 135.4378 cm^3
• 极化性: 51.452732 Å^3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 9