3-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 842865
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2cc(O)ccc2)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c25-21-6-3-4-18(15-21)16-23-9-11-24(12-10-23)17-19-8-13-26-22-7-2-1-5-20(22)14-19/h1-7,15,19,25H,8-14,16-17H2
• InChIKey: KTWRXBBBKPZKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenol
• 别名: 3-{[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.516696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54853004
• LogD (pH = 7.4): 2.2126653
• Log P: 3.290941
• 摩尔折射率: 105.8035 cm^3
• 极化性: 41.155838 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.95
• LOG S: -2.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4