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

• ChemBase编号: 374777
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(N2CCOCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-26-21-6-5-18(14-19(21)16-25-9-3-7-22-25)15-23-8-2-4-20(17-23)24-10-12-27-13-11-24/h3,5-7,9,14,20H,2,4,8,10-13,15-17H2,1H3
• InChIKey: JMMVARYTBCUHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8757356
• LogD (pH = 7.4): 0.8686732
• Log P: 2.175013
• 摩尔折射率: 118.8847 cm^3
• 极化性: 41.70783 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.25
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5