(1-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 772682
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1nc(cn1CC1CN(CCCC2CCCC2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C17H30N4O/c22-14-17-13-21(19-18-17)12-16-8-4-10-20(11-16)9-3-7-15-5-1-2-6-15/h13,15-16,22H,1-12,14H2
• InChIKey: RXQZFARYWZYPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(3-cyclopentylpropyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0943018
• LogD (pH = 7.4): -0.032440785
• Log P: 2.344214
• 摩尔折射率: 100.2054 cm^3
• 极化性: 34.485485 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.21
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7