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

• ChemBase编号: 539150
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(N2CCCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-26-21-8-7-18(14-19(21)16-25-13-5-9-22-25)15-23-10-4-6-20(17-23)24-11-2-3-12-24/h5,7-9,13-14,20H,2-4,6,10-12,15-17H2,1H3
• InChIKey: UBJLZQLCFUNMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.90822935
• LogD (pH = 7.4): 0.20086102
• Log P: 2.799311
• 摩尔折射率: 117.3512 cm^3
• 极化性: 41.025772 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.01
• LOG S: -2.33
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0