1-[(1-methylpiperidin-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 792627
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCN(CC2CCN(CC2)C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c1-23-9-6-18(7-10-23)17-24-11-13-25(14-12-24)22(26)20-8-15-27-21-5-3-2-4-19(21)16-20/h2-5,18,20H,6-17H2,1H3
• InChIKey: FGOQBVCNROKSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-[(1-methylpiperidin-4-yl)methyl]-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): -3.4186974
• LogD (pH = 7.4): -0.28662094
• Log P: 1.9422809
• 摩尔折射率: 109.2075 cm^3
• 极化性: 42.546627 Å^3
• 极化表面积: 36.02 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: 2.86
• LOG S: -4.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3