4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 599797
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O2/c1-21-5-4-7-24(28-21)20-29-13-11-25(12-14-29)30-15-9-22(10-16-30)27(32)31-17-18-33-26-8-3-2-6-23(26)19-31/h2-8,22,25H,9-20H2,1H3
• InChIKey: FTFCVNSYJSYLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9666854
• LogD (pH = 7.4): -0.27941558
• Log P: 2.0454154
• 摩尔折射率: 131.0685 cm^3
• 极化性: 51.164715 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.73
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4