4-[2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine

• ChemBase编号: 375885
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H29N5O2S/c1-17-4-2-3-5-20(17)29-18-6-8-25(9-7-18)21(27)19-16-26(23-22-19)11-10-24-12-14-28-15-13-24/h2-5,16,18H,6-15H2,1H3
• InChIKey: JBRWRBNKDCTIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethyl]morpholine
• 别名: 4-{2-[4-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3054137
• LogD (pH = 7.4): 2.207581
• Log P: 2.2481818
• 摩尔折射率: 128.3313 cm^3
• 极化性: 44.455105 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.82
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6