3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase编号: 715785
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22ClN3O/c19-18-11-17(23)5-4-16(18)14-22-8-2-7-21(9-10-22)13-15-3-1-6-20-12-15/h1,3-6,11-12,23H,2,7-10,13-14H2
• InChIKey: OOFIKQVFKVSLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol
• IUPAC传统名: 3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol
• 别名: 3-chloro-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.939519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24007858
• LogD (pH = 7.4): 1.5167329
• Log P: 2.0895174
• 摩尔折射率: 94.7576 cm^3
• 极化性: 36.705143 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4