(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 394621
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1C)CCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H40N4O2/c1-5-12-29-21(2)24(17-26-29)20-28(15-16-30-3)18-22-10-13-27(14-11-22)19-23-8-6-7-9-25(23)31-4/h6-9,17,22H,5,10-16,18-20H2,1-4H3
• InChIKey: JQCRGRZONSLYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3651335
• LogD (pH = 7.4): 0.989316
• Log P: 3.4286275
• 摩尔折射率: 140.3148 cm^3
• 极化性: 49.731495 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.66
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8