2-{methyl[(1-{[1-(2-methylpentyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amino}ethan-1-ol

• ChemBase编号: 613430
• 分子式: C18H35N5O
• 平均质量: 337.5034
• 单一同位素质量: 337.28416077
• SMILES: n1nc(cn1CC1CCN(CC(CCC)C)CC1)CN(CCO)C
• Canonical SMILES: CCCC(CN1CCC(CC1)Cn1nnc(c1)CN(CCO)C)C
• InChI: InChI=1S/C18H35N5O/c1-4-5-16(2)12-22-8-6-17(7-9-22)13-23-15-18(19-20-23)14-21(3)10-11-24/h15-17,24H,4-14H2,1-3H3
• InChIKey: JWNSUVHUUCVUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6879156
• LogD (pH = 7.4): -0.7140716
• Log P: 1.973844
• 摩尔折射率: 110.8465 cm^3
• 极化性: 38.583714 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.34
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 14