1-(dimethylamino)-3-(4-methoxy-2-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 830714
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(CN2CCC(c3ncncc3)CC2)c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)c1ccncn1)OCC(CN(C)C)O
• InChI: InChI=1S/C22H32N4O3/c1-25(2)14-19(27)15-29-22-5-4-20(28-3)12-18(22)13-26-10-7-17(8-11-26)21-6-9-23-16-24-21/h4-6,9,12,16-17,19,27H,7-8,10-11,13-15H2,1-3H3
• InChIKey: OFKNWQSAFHPAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-{4-methoxy-2-[(4-pyrimidin-4-ylpiperidin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9577708
• LogD (pH = 7.4): -0.49662882
• Log P: 1.4651716
• 摩尔折射率: 114.5607 cm^3
• 极化性: 44.444546 Å^3
• 极化表面积: 70.95 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: 1
• Log P: 0.48
• LOG S: -1.52
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9