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

• ChemBase编号: 756320
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(nnn(c1)C1CCN(CC1)C1CCSC1)C1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)c1nnn(c1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C16H26N4OS/c21-16(6-1-2-7-16)15-11-20(18-17-15)13-3-8-19(9-4-13)14-5-10-22-12-14/h11,13-14,21H,1-10,12H2
• InChIKey: YXAAICHVPIFUPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6730176
• LogD (pH = 7.4): -0.13600141
• Log P: 1.5808003
• 摩尔折射率: 101.2579 cm^3
• 极化性: 34.98296 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -0.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3