{4-[(3-methoxyphenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 762441
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(c(CN2CCC(Cc3cc(OC)ccc3)(CC2)CO)ccc1)c1ncccn1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1ncccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H28N4O2/c1-29-21-7-2-5-19(15-21)16-23(18-28)8-13-26(14-9-23)17-20-6-3-12-27(20)22-24-10-4-11-25-22/h2-7,10-12,15,28H,8-9,13-14,16-18H2,1H3
• InChIKey: XLIXXZCIAKDVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(3-methoxybenzyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3340748
• LogD (pH = 7.4): 2.0987005
• Log P: 3.1288006
• 摩尔折射率: 124.9405 cm^3
• 极化性: 44.03971 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.32
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6