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

• ChemBase编号: 535020
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)Cc2cc(ccc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C25H32N2O3/c1-19-6-3-7-21(14-19)16-25(29)27-13-5-9-20(18-27)11-12-24(28)26-17-22-8-4-10-23(15-22)30-2/h3-4,6-8,10,14-15,20H,5,9,11-13,16-18H2,1-2H3,(H,26,28)
• InChIKey: DIAIVNAXMHOYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5325947
• LogD (pH = 7.4): 3.532595
• Log P: 3.532595
• 摩尔折射率: 119.2981 cm^3
• 极化性: 46.146507 Å^3
• 极化表面积: 58.64 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: 4.91
• LOG S: -5.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7