1-[2-(pyrrolidin-1-yl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 633463
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CCN2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)CCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H33N3O/c1-2-6-21-20(5-1)17-19(7-16-25-21)18-24-14-12-23(13-15-24)11-10-22-8-3-4-9-22/h1-2,5-6,19H,3-4,7-18H2
• InChIKey: JHPIVFXXGHKFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-yl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[2-(pyrrolidin-1-yl)ethyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-(2-pyrrolidin-1-ylethyl)-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): -3.6251538
• LogD (pH = 7.4): -0.65875316
• Log P: 2.6532028
• 摩尔折射率: 104.7701 cm^3
• 极化性: 40.972454 Å^3
• 极化表面积: 18.95 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: 3.01
• LOG S: -3.27
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5