1-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 386404
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)CN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H36N4O3/c29-27(34)28(32-15-7-2-8-16-32)13-17-31(18-14-28)26(33)21-30-19-23-11-5-6-12-24(23)35-25(20-30)22-9-3-1-4-10-22/h1,3-6,9-12,25H,2,7-8,13-21H2,(H2,29,34)
• InChIKey: VXSKBBCREVAKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.012865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9726337
• LogD (pH = 7.4): 1.2756869
• Log P: 2.2644396
• 摩尔折射率: 136.6176 cm^3
• 极化性: 53.340397 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.77
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5