2-chloro-4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 777344
• 分子式: C25H34ClN3O
• 平均质量: 428.00996
• 单一同位素质量: 427.2390404
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(c(cc2)O)Cl)CCC1)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1Cl)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H34ClN3O/c26-24-14-20(10-11-25(24)30)16-28(17-21-6-4-12-27-15-21)18-22-7-5-13-29(19-22)23-8-2-1-3-9-23/h4,6,10-12,14-15,22-23,30H,1-3,5,7-9,13,16-19H2
• InChIKey: SXHRVYIQAMWWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• 别名: 2-chloro-4-{[[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.995808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26422775
• LogD (pH = 7.4): 2.9278848
• Log P: 3.6558182
• 摩尔折射率: 125.0266 cm^3
• 极化性: 48.890156 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.19
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7