1-({4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol

• ChemBase编号: 640368
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: CCn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)O)C
• InChI: InChI=1S/C22H32N4O2/c1-3-26-16-20(17(2)23-26)15-25-10-11-28-22-5-4-18(12-19(22)14-25)13-24-8-6-21(27)7-9-24/h4-5,12,16,21,27H,3,6-11,13-15H2,1-2H3
• InChIKey: TVKGCWRFISDWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• 别名: 1-({4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3591106
• LogD (pH = 7.4): 0.55804694
• Log P: 1.485414
• 摩尔折射率: 124.218 cm^3
• 极化性: 43.38982 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.65
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4