1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 539896
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-2-7-21-19(5-1)15-18(8-14-25-21)16-23-10-12-24(13-11-23)17-20-6-3-4-9-22-20/h1-7,9,18H,8,10-17H2
• InChIKey: SDMJZZKZJHJLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-(pyridin-2-ylmethyl)-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): -0.18646485
• LogD (pH = 7.4): 1.5422894
• Log P: 2.8170333
• 摩尔折射率: 101.1435 cm^3
• 极化性: 39.658512 Å^3
• 极化表面积: 28.6 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: 2.2
• LOG S: -1.23
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4