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

• ChemBase编号: 662355
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC2CN(CCC2)C)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C19H28N2O3/c1-20-8-2-3-15(12-20)5-7-19(23)21-9-10-24-18-6-4-16(14-22)11-17(18)13-21/h4,6,11,15,22H,2-3,5,7-10,12-14H2,1H3
• InChIKey: KDWCAKXNXKOTFI-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]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: {4-[3-(1-methyl-3-piperidinyl)propanoyl]-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): -2.0009398
• LogD (pH = 7.4): -0.45187613
• Log P: 1.2427406
• 摩尔折射率: 95.0074 cm^3
• 极化性: 36.831196 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: 1.27
• LOG S: -2.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4