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

• ChemBase编号: 598681
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c25-21(18-8-14-26-20-7-2-1-5-17(20)15-18)24-12-10-23(11-13-24)16-19-6-3-4-9-22-19/h1-7,9,18H,8,10-16H2
• InChIKey: GHTZVMWDKZVGBG-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-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6855276
• LogD (pH = 7.4): 2.0362012
• Log P: 2.0431466
• 摩尔折射率: 100.8719 cm^3
• 极化性: 39.390118 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3