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

• ChemBase编号: 442780
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(cn(nc1)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N4O/c1-4-25(18-21-14-23-24(2)15-21)16-20-8-6-11-26(17-20)12-10-19-7-5-9-22(13-19)27-3/h5,7,9,13-15,20H,4,6,8,10-12,16-18H2,1-3H3
• InChIKey: RWLXFYNQGYXZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.171287
• LogD (pH = 7.4): 0.6045184
• Log P: 3.0837374
• 摩尔折射率: 124.2538 cm^3
• 极化性: 43.527718 Å^3
• 极化表面积: 33.53 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: 3.14
• LOG S: -2.43
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7