dimethyl({3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]propyl})amine

• ChemBase编号: 632897
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCN(CC1)CCCN(C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CN(CCCN1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)9-5-10-22-11-13-23(14-12-22)20(24)18-8-15-25-19-7-4-3-6-17(19)16-18/h3-4,6-7,18H,5,8-16H2,1-2H3
• InChIKey: WSHXVZCEYMJXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]propyl})amine
• 别名: N,N-dimethyl-3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3125575
• LogD (pH = 7.4): -0.75272256
• Log P: 1.5334783
• 摩尔折射率: 101.8229 cm^3
• 极化性: 39.591587 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.73
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5