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

• ChemBase编号: 407509
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)Cn1cncc1
• Canonical SMILES: CCN(C(=O)Cn1cncc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N4O2/c1-3-26(22(27)17-25-13-10-23-18-25)16-20-7-5-11-24(15-20)12-9-19-6-4-8-21(14-19)28-2/h4,6,8,10,13-14,18,20H,3,5,7,9,11-12,15-17H2,1-2H3
• InChIKey: FSKAZFJMDYPRMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7330747
• LogD (pH = 7.4): 0.3687036
• Log P: 1.9380794
• 摩尔折射率: 112.3594 cm^3
• 极化性: 43.28085 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7