3-[4-(3-methylphenyl)piperazin-1-yl]-1-(1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 859019
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)N2CCCOCC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCOCCC1
• InChI: InChI=1S/C19H29N3O2/c1-17-4-2-5-18(16-17)21-11-9-20(10-12-21)8-6-19(23)22-7-3-14-24-15-13-22/h2,4-5,16H,3,6-15H2,1H3
• InChIKey: DHCHHFYZWDUVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94012934
• LogD (pH = 7.4): 0.8327777
• Log P: 1.6386955
• 摩尔折射率: 97.9174 cm^3
• 极化性: 37.300602 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4