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

• ChemBase编号: 602753
• 分子式: C27H41N5OS
• 平均质量: 483.71234
• 单一同位素质量: 483.30318196
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(CC2CCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: C1CCC(CC1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCCN1CCOCC1
• InChI: InChI=1S/C27H41N5OS/c1-3-7-23(8-4-1)21-31-13-11-25(12-14-31)26-28-29-27(32(26)22-24-9-5-2-6-10-24)34-20-17-30-15-18-33-19-16-30/h2,5-6,9-10,23,25H,1,3-4,7-8,11-22H2
• InChIKey: IWTIVQBJELBIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-benzyl-5-[1-(cyclohexylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(cyclohexylmethyl)-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): 0.22418684
• LogD (pH = 7.4): 2.1047792
• Log P: 4.419373
• 摩尔折射率: 144.1793 cm^3
• 极化性: 55.324036 Å^3
• 极化表面积: 46.42 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: 6
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.54
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9