4-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 454981
• 分子式: C22H36N2O
• 平均质量: 344.53404
• 单一同位素质量: 344.28276378
• SMILES: N1(CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)C1CCCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCN(CC1)C1CCCC1)(O)C
• InChI: InChI=1S/C22H36N2O/c1-22(2,25)13-12-19-8-10-20(11-9-19)18-23-14-5-15-24(17-16-23)21-6-3-4-7-21/h8-11,21,25H,3-7,12-18H2,1-2H3
• InChIKey: KQPSGMOSHDAUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10501161
• LogD (pH = 7.4): 1.1413333
• Log P: 3.8394556
• 摩尔折射率: 107.1583 cm^3
• 极化性: 41.97111 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.385126

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6