1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 343059
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CN2CCCCC2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C24H37N3O3/c1-29-19-21-6-5-11-26(16-21)15-20-7-8-23-22(14-20)17-27(12-13-30-23)24(28)18-25-9-3-2-4-10-25/h7-8,14,21H,2-6,9-13,15-19H2,1H3
• InChIKey: QFZMVJIPHFJTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(piperidin-1-yl)ethanone
• 别名: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-(1-piperidinylacetyl)-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): -3.2554386
• LogD (pH = 7.4): 0.04265161
• Log P: 1.9589456
• 摩尔折射率: 120.6745 cm^3
• 极化性: 46.91181 Å^3
• 极化表面积: 45.25 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: 2.72
• LOG S: -1.4
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5