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

• ChemBase编号: 372720
• 分子式: C27H39N3O2S
• 平均质量: 469.68246
• 单一同位素质量: 469.2762985
• SMILES: N1(Cc2cc3CN(Cc4scc(c4)CN4CCCCC4)CCOc3cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C27H39N3O2S/c31-20-25-6-2-5-11-30(25)17-22-7-8-27-24(14-22)18-29(12-13-32-27)19-26-15-23(21-33-26)16-28-9-3-1-4-10-28/h7-8,14-15,21,25,31H,1-6,9-13,16-20H2
• InChIKey: BLPBVIXFIGPPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidin-2-yl}methanol
• 别名: {1-[(4-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.912841
• LogD (pH = 7.4): 1.6389823
• Log P: 4.1759915
• 摩尔折射率: 137.9293 cm^3
• 极化性: 53.560806 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -2.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7