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

• ChemBase编号: 313856
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nnn(c1)CC1CN(C2Cc3c(C2)cccc3)CCC1)C1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)c1nnn(c1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c27-22(9-3-4-10-22)21-16-26(24-23-21)15-17-6-5-11-25(14-17)20-12-18-7-1-2-8-19(18)13-20/h1-2,7-8,16-17,20,27H,3-6,9-15H2
• InChIKey: JDISEOVXRVDQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14095981
• LogD (pH = 7.4): 1.3062499
• Log P: 3.5589547
• 摩尔折射率: 118.5828 cm^3
• 极化性: 41.35393 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: 2.29
• LOG S: -2.82
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4