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

• ChemBase编号: 449233
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18-10-14-26(23-18)17-22(27)24(2)15-20-5-4-12-25(16-20)13-11-19-6-8-21(28-3)9-7-19/h6-10,14,20H,4-5,11-13,15-17H2,1-3H3
• InChIKey: IDHPHGXAHXORBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-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): -1.2296902
• LogD (pH = 7.4): 0.2952779
• Log P: 2.0352955
• 摩尔折射率: 123.2542 cm^3
• 极化性: 43.193893 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: 3.56
• LOG S: -3.28
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7