2-chloro-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol

• ChemBase编号: 411953
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(c(cc3)O)Cl)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc(c(c1)Cl)O)N1CCCCC1
• InChI: InChI=1S/C24H29ClN2O3/c25-21-16-18(8-9-22(21)28)17-26-14-10-19(11-15-26)30-23-7-3-2-6-20(23)24(29)27-12-4-1-5-13-27/h2-3,6-9,16,19,28H,1,4-5,10-15,17H2
• InChIKey: NVLRVWFIMALQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• 别名: 2-chloro-4-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.03128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.206337
• LogD (pH = 7.4): 3.6427395
• Log P: 3.5984867
• 摩尔折射率: 120.3844 cm^3
• 极化性: 46.24458 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.09
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5