{4-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 609157
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(CO)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O2/c1-4-10-25-18(2)20(15-23-25)16-24-11-8-22(17-26,9-12-24)14-19-6-5-7-21(13-19)27-3/h5-7,13,15,26H,4,8-12,14,16-17H2,1-3H3
• InChIKey: AWBNCYIXXQQBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0949545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14566913
• LogD (pH = 7.4): 1.9013238
• Log P: 2.998757
• 摩尔折射率: 122.026 cm^3
• 极化性: 42.52663 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.59
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5