[1-({4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 600254
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1Cc2c(OCC1)ccc(c2)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H29ClN2O4/c25-21-10-24-23(30-16-31-24)9-19(21)13-27-6-7-29-22-4-3-17(8-20(22)14-27)11-26-5-1-2-18(12-26)15-28/h3-4,8-10,18,28H,1-2,5-7,11-16H2
• InChIKey: VMANFNOEHUDITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-({4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-3-yl]methanol
• 别名: [1-({4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.431447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16158558
• LogD (pH = 7.4): 2.0807068
• Log P: 3.2988114
• 摩尔折射率: 121.2654 cm^3
• 极化性: 47.396706 Å^3
• 极化表面积: 54.4 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: 3.64
• LOG S: -2.05
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5