1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase编号: 451066
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(Cn2nccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-27-22-6-5-20(15-21(22)18-24-10-2-3-11-24)16-25-13-7-19(8-14-25)17-26-12-4-9-23-26/h4-6,9,12,15,19H,2-3,7-8,10-11,13-14,16-18H2,1H3
• InChIKey: BEQMNIQFZVDNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(1H-pyrazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(pyrazol-1-ylmethyl)piperidine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8092024
• LogD (pH = 7.4): 0.61127955
• Log P: 2.8025088
• 摩尔折射率: 122.39 cm^3
• 极化性: 42.867893 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.89
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7