[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 476804
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H40N4O2/c1-6-29-21(3)24(20(2)26-29)19-28(15-16-30-4)17-22-11-13-27(14-12-22)18-23-9-7-8-10-25(23)31-5/h7-10,22H,6,11-19H2,1-5H3
• InChIKey: BRBOUTAZYZRLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: N-[(1-ethyl-3,5-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): -2.7941806
• LogD (pH = 7.4): 0.54027325
• Log P: 3.0374753
• 摩尔折射率: 140.3823 cm^3
• 极化性: 49.650097 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.67
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8