N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 379079
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H29N3O3/c1-30-21-9-4-6-18(14-21)15-26-12-5-8-20(17-26)25-23(28)11-13-27-16-19-7-2-3-10-22(19)24(27)29/h2-4,6-7,9-10,14,20H,5,8,11-13,15-17H2,1H3,(H,25,28)
• InChIKey: GPYFFQRTUYQLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.54

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.038849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.037542857
• LogD (pH = 7.4): 1.6848061
• Log P: 2.205206
• 摩尔折射率: 117.2934 cm^3
• 极化性: 44.956818 Å^3
• 极化表面积: 61.88 Å^2