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

• ChemBase编号: 675618
• 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(c(OC)ccc3)O)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H34N4O3/c1-32-22-8-4-7-21(25(22)31)19-27-13-5-6-20(18-27)10-11-24(30)29-16-14-28(15-17-29)23-9-2-3-12-26-23/h2-4,7-9,12,20,31H,5-6,10-11,13-19H2,1H3
• InChIKey: DUJJTAUYPXTYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-methoxy-6-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.402214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1265898
• LogD (pH = 7.4): 1.2046521
• Log P: 2.149018
• 摩尔折射率: 126.8466 cm^3
• 极化性: 48.501858 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.07
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6