methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate

• ChemBase编号: 615233
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)CCC(N2CCN(C3Cc4c(CC3)cccc4)CC2)CC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CCC1=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-35-29(34)24-8-6-22(7-9-24)21-32-15-14-26(12-13-28(32)33)30-16-18-31(19-17-30)27-11-10-23-4-2-3-5-25(23)20-27/h2-9,26-27H,10-21H2,1H3
• InChIKey: TVZFFLROFCOLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]azepan-1-yl}methyl)benzoate
• 别名: methyl 4-({2-oxo-5-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1-azepanyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66040766
• LogD (pH = 7.4): 2.2078264
• Log P: 3.9148662
• 摩尔折射率: 139.3457 cm^3
• 极化性: 53.885693 Å^3
• 极化表面积: 53.09 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5