4-[(2-methylphenyl)sulfanyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase编号: 570761
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H26N4O2S/c1-15-5-2-3-7-19(15)27-17-8-10-23(11-9-17)20(25)18-14-24(22-21-18)13-16-6-4-12-26-16/h2-3,5,7,14,16-17H,4,6,8-13H2,1H3
• InChIKey: NVMKTBMFHNIKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8666267
• LogD (pH = 7.4): 2.866627
• Log P: 2.866627
• 摩尔折射率: 119.4924 cm^3
• 极化性: 41.088226 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5