2-(1-propylpiperidin-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 509411
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H32N4O2/c1-2-8-21-11-5-17(6-12-21)14-19(24)22-9-4-13-25-18(15-22)16-23-10-3-7-20-23/h3,7,10,17-18H,2,4-6,8-9,11-16H2,1H3
• InChIKey: GZWBZCRJDJOJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(1-propyl-4-piperidinyl)acetyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2382305
• LogD (pH = 7.4): -0.8400086
• Log P: 1.1024288
• 摩尔折射率: 110.4358 cm^3
• 极化性: 38.572998 Å^3
• 极化表面积: 50.6 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: 1.89
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6