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

• ChemBase编号: 563488
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(C(C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-14(2)19(3)13-18(22)9-6-10-20(17(18)21)12-15-7-5-8-16(11-15)23-4/h5,7-8,11,14,22H,6,9-10,12-13H2,1-4H3
• InChIKey: FXUVILUEJVWXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7274795
• LogD (pH = 7.4): -0.42662895
• Log P: 1.6523567
• 摩尔折射率: 91.4748 cm^3
• 极化性: 35.724308 Å^3
• 极化表面积: 53.01 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: 2.44
• LOG S: -1.49
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4