{3-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 638678
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(ncc(c1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O2/c1-29-23-10-5-7-20(13-23)14-24(19-28)11-6-12-26(18-24)16-21-15-25-27(17-21)22-8-3-2-4-9-22/h2-5,7-10,13,15,17,28H,6,11-12,14,16,18-19H2,1H3
• InChIKey: LODWRHCGKZZRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9944393
• LogD (pH = 7.4): 2.7647107
• Log P: 3.733731
• 摩尔折射率: 116.908 cm^3
• 极化性: 45.61242 Å^3
• 极化表面积: 50.52 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: 3.61
• LOG S: -4.04
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6