3-chloro-4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenol

• ChemBase编号: 859608
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: N1(CCN(Cc2c(cc(cc2)O)Cl)CCC1)C1CCCC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H25ClN2O/c18-17-12-16(21)7-6-14(17)13-19-8-3-9-20(11-10-19)15-4-1-2-5-15/h6-7,12,15,21H,1-5,8-11,13H2
• InChIKey: OFBBKKUUJAXZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenol
• IUPAC传统名: 3-chloro-4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenol
• 别名: 3-chloro-4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.6516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02312346
• LogD (pH = 7.4): 1.1431131
• Log P: 2.2095146
• 摩尔折射率: 88.7151 cm^3
• 极化性: 34.650196 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3