N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 510907
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18-8-15-26(23-18)17-22(27)24(2)16-19-9-12-25(13-10-19)14-11-20-6-4-5-7-21(20)28-3/h4-8,15,19H,9-14,16-17H2,1-3H3
• InChIKey: VIHGFZSBPWEYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-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): -1.1189345
• LogD (pH = 7.4): 0.5430001
• Log P: 1.9937388
• 摩尔折射率: 123.353 cm^3
• 极化性: 43.195415 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7