1-(1-{[1-(thiolan-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol

• ChemBase编号: 755576
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(nnn(c1)CC1CCN(C2CCSC2)CC1)C1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)c1nnn(c1)CC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C17H28N4OS/c22-17(6-1-2-7-17)16-12-21(19-18-16)11-14-3-8-20(9-4-14)15-5-10-23-13-15/h12,14-15,22H,1-11,13H2
• InChIKey: RHRXARPCUMCKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(thiolan-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC传统名: 1-(1-{[1-(thiolan-3-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• 别名: 1-(1-{[1-(tetrahydro-3-thienyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.223916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3112116
• LogD (pH = 7.4): 0.060228236
• Log P: 2.0414011
• 摩尔折射率: 106.0759 cm^3
• 极化性: 36.82225 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.41
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4