methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 354493
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C29H37N3O4/c1-35-29(34)24-11-15-30(16-12-24)20-22-5-10-27-25(19-22)21-32(17-18-36-27)28(33)23-6-8-26(9-7-23)31-13-3-2-4-14-31/h5-10,19,24H,2-4,11-18,20-21H2,1H3
• InChIKey: NRIDWRQCGROMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(piperidin-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[4-(1-piperidinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4843841
• LogD (pH = 7.4): 3.231768
• Log P: 3.7853267
• 摩尔折射率: 142.3009 cm^3
• 极化性: 54.131474 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.32
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5