N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 336823
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1ccccc1C
• InChI: InChI=1S/C30H37N3O2/c1-23-7-3-4-9-26(23)22-32-27-16-19-33(20-17-27)28-13-11-24(12-14-28)21-30(34)31-18-15-25-8-5-6-10-29(25)35-2/h3-14,27,32H,15-22H2,1-2H3,(H,31,34)
• InChIKey: AOOXBFROJPYNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(2-methylbenzyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6562576
• LogD (pH = 7.4): 2.52115
• Log P: 4.872887
• 摩尔折射率: 144.1541 cm^3
• 极化性: 55.393097 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.65
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9