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

• ChemBase编号: 719102
• 分子式: C26H34N6OS
• 平均质量: 478.65276
• 单一同位素质量: 478.25148074
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H34N6OS/c1-2-5-22(6-3-1)21-32-25(28-29-26(32)34-18-15-30-13-16-33-17-14-30)24-8-11-31(12-9-24)20-23-7-4-10-27-19-23/h1-7,10,19,24H,8-9,11-18,20-21H2
• InChIKey: MJUUCBVOTBTMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-benzyl-5-[1-(pyridin-3-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-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(3-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): -0.5497337
• LogD (pH = 7.4): 1.9686439
• Log P: 2.8118904
• 摩尔折射率: 140.89 cm^3
• 极化性: 53.69229 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: -3.06
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9