5-chloro-2-methoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol

• ChemBase编号: 399656
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(OC)c(cc1Cl)O)Cc1ccncc1
• InChI: InChI=1S/C23H32ClN3O3/c1-29-12-11-26-9-5-19(6-10-26)16-27(15-18-3-7-25-8-4-18)17-20-13-23(30-2)22(28)14-21(20)24/h3-4,7-8,13-14,19,28H,5-6,9-12,15-17H2,1-2H3
• InChIKey: DVEWEFSHAYSHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 5-chloro-2-methoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• 别名: 5-chloro-2-methoxy-4-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.4468975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1809452
• LogD (pH = 7.4): 0.97612774
• Log P: 2.425118
• 摩尔折射率: 121.6179 cm^3
• 极化性: 47.27942 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -1.75
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8