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

• ChemBase编号: 769842
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: n1(c(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)ccc1)c1cnccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O/c24-22-8-2-1-5-19(22)15-23(18-28)9-13-26(14-10-23)17-21-7-4-12-27(21)20-6-3-11-25-16-20/h1-8,11-12,16,28H,9-10,13-15,17-18H2
• InChIKey: KKRQCXWOEHYYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl}methanol
• 别名: (4-(2-chlorobenzyl)-1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91073257
• LogD (pH = 7.4): 2.768992
• Log P: 3.9175684
• 摩尔折射率: 124.5149 cm^3
• 极化性: 44.95105 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -3.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6