1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 647657
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)21-7-5-16(6-8-21)12-20(24)22-9-10-25-19-4-3-17(14-23)11-18(19)13-22/h3-4,11,15-16,23H,5-10,12-14H2,1-2H3
• InChIKey: VSMPLIXGEMOQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: {4-[(1-isopropyl-4-piperidinyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8410968
• LogD (pH = 7.4): -0.43097585
• Log P: 1.4936012
• 摩尔折射率: 99.6508 cm^3
• 极化性: 38.672165 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4