N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 555218
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCCC1)CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-27-19-8-4-6-17(14-19)15-23-11-5-7-18(16-23)22-20(25)10-13-24-12-3-2-9-21(24)26/h4,6,8,14,18H,2-3,5,7,9-13,15-16H2,1H3,(H,22,25)
• InChIKey: BYCSSUCREUIYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.620431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.971373
• LogD (pH = 7.4): 0.7509762
• Log P: 1.2713759
• 摩尔折射率: 105.5646 cm^3
• 极化性: 41.11215 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6