1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 357423
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O/c1-22-8-7-21-20(22)16-24-11-9-23(10-12-24)15-17-6-13-25-19-5-3-2-4-18(19)14-17/h2-5,7-8,17H,6,9-16H2,1H3
• InChIKey: RYJUNIMJMUNPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.280195
• LogD (pH = 7.4): 0.84917474
• Log P: 2.1316063
• 摩尔折射率: 101.0011 cm^3
• 极化性: 39.11363 Å^3
• 极化表面积: 33.53 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: 2.29
• LOG S: -2.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4