4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 438509
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: c12c(OCCN(C1)CCc1ccccc1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C28H33N3O2/c1-2-5-23(6-3-1)10-14-31-17-18-32-28-9-8-24(19-25(28)22-31)21-30-15-11-26(12-16-30)33-27-7-4-13-29-20-27/h1-9,13,19-20,26H,10-12,14-18,21-22H2
• InChIKey: ZZPGCMQMENICCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-phenylethyl)-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-phenylethyl)-7-{[4-(3-pyridinyloxy)-1-piperidinyl]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): -1.0847788
• LogD (pH = 7.4): 2.3567834
• Log P: 3.9745162
• 摩尔折射率: 132.8325 cm^3
• 极化性: 51.773186 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.77
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7