7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 492235
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C28H36N4O2/c1-22-26(17-29-30(22)2)20-32-14-15-33-28-9-8-24(16-25(28)19-32)18-31-12-10-27(11-13-31)34-21-23-6-4-3-5-7-23/h3-9,16-17,27H,10-15,18-21H2,1-2H3
• InChIKey: CBSJZOPPWSHZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61477274
• LogD (pH = 7.4): 2.3759038
• Log P: 3.5643969
• 摩尔折射率: 149.3914 cm^3
• 极化性: 53.06988 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.15
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7