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

• ChemBase编号: 858469
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(n(nc1)C)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H36N4O2/c1-19-22(15-24-25(19)2)18-27(13-14-28-3)16-20-9-11-26(12-10-20)17-21-7-5-6-8-23(21)29-4/h5-8,15,20H,9-14,16-18H2,1-4H3
• InChIKey: KQYPJRCIVCGDGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2465212
• LogD (pH = 7.4): 0.1069201
• Log P: 2.549297
• 摩尔折射率: 131.0422 cm^3
• 极化性: 46.0441 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.9
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8