3-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 497806
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)CCC2CN(Cc3c(cc(cc3)OC)O)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H34N4O3/c1-32-22-9-8-21(23(30)17-22)19-27-12-4-5-20(18-27)7-10-25(31)29-15-13-28(14-16-29)24-6-2-3-11-26-24/h2-3,6,8-9,11,17,20,30H,4-5,7,10,12-16,18-19H2,1H3
• InChIKey: ZQTJQERACSBKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-methoxy-2-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]phenol

理论计算性质

Provided by Chembridge

• LOG S: -4.07
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.55

JChem

• 摩尔折射率: 126.8466 cm^3
• 极化性: 48.50035 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.252496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1098485
• LogD (pH = 7.4): 1.2255999
• Log P: 2.0207653