4-(3-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine

• ChemBase编号: 818369
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c(cnn1cccn2)CN1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H19ClN4O/c19-15-3-1-4-17(11-15)24-16-5-9-22(10-6-16)13-14-12-21-23-8-2-7-20-18(14)23/h1-4,7-8,11-12,16H,5-6,9-10,13H2
• InChIKey: OSWVWCSMLVSISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine
• IUPAC传统名: 4-(3-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine
• 别名: 3-{[4-(3-chlorophenoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7363207
• LogD (pH = 7.4): 2.4203188
• Log P: 2.8506253
• 摩尔折射率: 105.1053 cm^3
• 极化性: 36.369675 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.13
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4