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

• ChemBase编号: 380940
• 分子式: C26H34N6OS
• 平均质量: 478.65276
• 单一同位素质量: 478.25148074
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2ncccc2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H34N6OS/c1-2-6-22(7-3-1)20-32-25(28-29-26(32)34-19-16-30-14-17-33-18-15-30)23-9-12-31(13-10-23)21-24-8-4-5-11-27-24/h1-8,11,23H,9-10,12-21H2
• InChIKey: IIDNORZPIIMORW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24245621
• LogD (pH = 7.4): 2.5736246
• Log P: 2.8933623
• 摩尔折射率: 140.3678 cm^3
• 极化性: 53.69314 Å^3
• 极化表面积: 59.31 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: 1.48
• LOG S: -3.39
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9