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

• ChemBase编号: 610845
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(OCC1)ccc(CN1C(CO)CCCC1)c2
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-27-23-8-3-2-6-20(23)15-24(27)26(31)29-12-13-32-25-10-9-19(14-21(25)17-29)16-28-11-5-4-7-22(28)18-30/h2-3,6,8-10,14-15,22,30H,4-5,7,11-13,16-18H2,1H3
• InChIKey: ASCIEDASXWQILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(1-methyl-1H-indole-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[4-(1-methylindole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-2-yl)methanol
• 别名: [1-({4-[(1-methyl-1H-indol-2-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16818787
• LogD (pH = 7.4): 1.9134408
• Log P: 3.0703824
• 摩尔折射率: 126.5445 cm^3
• 极化性: 49.508255 Å^3
• 极化表面积: 57.94 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.53
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4