3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 702165
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCn1nncc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCn1nncc1
• InChI: InChI=1S/C18H25N5O3/c1-26-16-5-2-4-15(12-16)13-22-9-3-6-18(25,17(22)24)14-19-7-10-23-11-8-20-21-23/h2,4-5,8,11-12,19,25H,3,6-7,9-10,13-14H2,1H3
• InChIKey: WVCVIZWYTRNGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6096964
• LogD (pH = 7.4): -1.0364769
• Log P: 0.34463096
• 摩尔折射率: 108.3621 cm^3
• 极化性: 37.516598 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8