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

• ChemBase编号: 629839
• 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)CCC)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C20H30N2O3/c1-2-7-21-8-5-16(6-9-21)13-20(24)22-10-11-25-19-4-3-17(15-23)12-18(19)14-22/h3-4,12,16,23H,2,5-11,13-15H2,1H3
• InChIKey: GPKVGZYNHOGILK-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-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: {4-[(1-propyl-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): -1.7409807
• LogD (pH = 7.4): -0.34288713
• Log P: 1.5995486
• 摩尔折射率: 99.756 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5