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

• ChemBase编号: 359624
• 分子式: C25H33ClN2O4
• 平均质量: 460.99352
• 单一同位素质量: 460.21288523
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C25H33ClN2O4/c1-30-24-12-19(22(26)13-25(24)31-2)15-27-9-10-32-23-7-6-18(11-20(23)16-27)14-28-8-4-3-5-21(28)17-29/h6-7,11-13,21,29H,3-5,8-10,14-17H2,1-2H3
• InChIKey: RYNRQPNECUOBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31674385
• LogD (pH = 7.4): 2.5875955
• Log P: 3.7600496
• 摩尔折射率: 128.0859 cm^3
• 极化性: 49.96338 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -2.65
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5