3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(methylamino)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 719534
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCNC
• Canonical SMILES: CNCCNCC1(O)CCCN(C1=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H27N3O3/c1-18-8-9-19-13-17(22)7-4-10-20(16(17)21)12-14-5-3-6-15(11-14)23-2/h3,5-6,11,18-19,22H,4,7-10,12-13H2,1-2H3
• InChIKey: JVDPPDFWOPXAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451484
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.786386
• LogD (pH = 7.4): -2.0467055
• Log P: 0.13152246
• 摩尔折射率: 89.7371 cm^3
• 极化性: 35.41144 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.75
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 8