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

• ChemBase编号: 584480
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C25H33N3O3/c1-27(2)23-12-5-4-11-22(23)25(30)28-15-7-9-19(18-28)13-14-24(29)26-17-20-8-6-10-21(16-20)31-3/h4-6,8,10-12,16,19H,7,9,13-15,17-18H2,1-3H3,(H,26,29)
• InChIKey: LWKXITQDLXPELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1467164
• LogD (pH = 7.4): 3.1470478
• Log P: 3.1470518
• 摩尔折射率: 124.6341 cm^3
• 极化性: 47.145115 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6