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

• ChemBase编号: 376812
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C28H36N4O4/c1-35-28(34)22-9-13-30(14-10-22)18-21-7-8-25-24(17-21)20-32(15-16-36-25)27(33)23-5-4-12-31(19-23)26-6-2-3-11-29-26/h2-3,6-8,11,17,22-23H,4-5,9-10,12-16,18-20H2,1H3
• InChIKey: DHRJJHMNHIJMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28290188
• LogD (pH = 7.4): 2.2861106
• Log P: 2.8831809
• 摩尔折射率: 139.2872 cm^3
• 极化性: 53.4582 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.56
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5