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

• ChemBase编号: 432464
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCC=C
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C25H33N3O2/c1-3-15-26-22-13-17-28(18-14-22)23-10-8-20(9-11-23)19-25(29)27-16-12-21-6-4-5-7-24(21)30-2/h3-11,22,26H,1,12-19H2,2H3,(H,27,29)
• InChIKey: PAQMQHFVFGHFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-{4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]phenyl}acetamide
• 别名: 2-{4-[4-(allylamino)-1-piperidinyl]phenyl}-N-[2-(2-methoxyphenyl)ethyl]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): 0.157157
• LogD (pH = 7.4): 1.0834965
• Log P: 3.3662424
• 摩尔折射率: 123.663 cm^3
• 极化性: 47.460426 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: 3.0
• LOG S: -5.16
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9