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

• ChemBase编号: 416209
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1cnccn1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-5-2-4-16(12-18)14-24-11-3-7-20(26,19(24)25)15-22-8-6-17-13-21-9-10-23-17/h2,4-5,9-10,12-13,22,26H,3,6-8,11,14-15H2,1H3
• InChIKey: PSYZLPSICPCYTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8212454
• LogD (pH = 7.4): -1.221933
• Log P: 0.10353877
• 摩尔折射率: 101.4887 cm^3
• 极化性: 39.774216 Å^3
• 极化表面积: 87.58 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: -0.28
• LOG S: -2.97
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8