N-[2-(dimethylamino)ethyl]-2-(1H-imidazol-1-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 644916
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)Cn1cncc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)Cn1cncc1)CCN(C)C
• InChI: InChI=1S/C23H35N5O2/c1-25(2)13-14-28(23(29)18-27-12-10-24-19-27)16-20-7-6-11-26(15-20)17-21-8-4-5-9-22(21)30-3/h4-5,8-10,12,19-20H,6-7,11,13-18H2,1-3H3
• InChIKey: FOBVDXBVNCGBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.883146
• LogD (pH = 7.4): -0.9016636
• Log P: 1.3112546
• 摩尔折射率: 120.8749 cm^3
• 极化性: 46.724472 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -0.66
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8