1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 560175
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H30N4O/c1-17-6-3-4-11-25(17)20-15-23(16-20)13-18-7-8-21(26-2)19(12-18)14-24-10-5-9-22-24/h5,7-10,12,17,20H,3-4,6,11,13-16H2,1-2H3
• InChIKey: VUKUYJKLRKDTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-2-methylpiperidine
• 别名: 1-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09912484
• LogD (pH = 7.4): 1.5116115
• Log P: 3.0831323
• 摩尔折射率: 116.861 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.33
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6