1-(2-hydroxy-3-{4-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase编号: 492730
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: c1(CN2CCC(CC2)OC)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H36N2O5/c1-27-20-7-11-23(12-8-20)14-17-13-21(28-2)3-4-22(17)29-16-19(26)15-24-9-5-18(25)6-10-24/h3-4,13,18-20,25-26H,5-12,14-16H2,1-2H3
• InChIKey: STVBHQAFUHKBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC传统名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• 别名: 1-(2-hydroxy-3-{4-methoxy-2-[(4-methoxy-1-piperidinyl)methyl]phenoxy}propyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8705783
• LogD (pH = 7.4): -1.335202
• Log P: 0.26685533
• 摩尔折射率: 113.7085 cm^3
• 极化性: 44.675095 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.06
• LOG S: -1.01
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 7