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

• ChemBase编号: 487522
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1nc(cn1CC1CCN(C2Cc3c(CC2)cccc3)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H30N4O/c26-13-3-6-20-16-25(23-22-20)15-17-9-11-24(12-10-17)21-8-7-18-4-1-2-5-19(18)14-21/h1-2,4-5,16-17,21,26H,3,6-15H2
• InChIKey: MAEJWRYEIUQWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-1-ol
• 别名: 3-(1-{[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.96043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5379618
• LogD (pH = 7.4): 0.49832562
• Log P: 2.9047916
• 摩尔折射率: 116.284 cm^3
• 极化性: 40.17029 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.29
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6