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

• ChemBase编号: 551753
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N4O2/c1-4-26(23(28)18-27-14-10-19(2)24-27)17-21-8-6-12-25(16-21)13-11-20-7-5-9-22(15-20)29-3/h5,7,9-10,14-15,21H,4,6,8,11-13,16-18H2,1-3H3
• InChIKey: AITYUNCQEZMICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7561259
• LogD (pH = 7.4): 0.8820934
• Log P: 2.3921034
• 摩尔折射率: 128.0028 cm^3
• 极化性: 45.036835 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: 3.12
• LOG S: -3.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7