2-{3-cyclopentyl-5-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 550541
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c(n(nc1C1CCCC1)CCO)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: OCCn1nc(nc1C1CCCN(C1)C1CCN(CC1)C)C1CCCC1
• InChI: InChI=1S/C20H35N5O/c1-23-11-8-18(9-12-23)24-10-4-7-17(15-24)20-21-19(16-5-2-3-6-16)22-25(20)13-14-26/h16-18,26H,2-15H2,1H3
• InChIKey: WNUHUBQWYOHYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-cyclopentyl-5-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1883752
• LogD (pH = 7.4): -0.4357144
• Log P: 1.861178
• 摩尔折射率: 117.1175 cm^3
• 极化性: 40.64785 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.75
• LOG S: -2.32
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5