{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 405001
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(n(ccn1)CC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O2/c1-3-23-11-9-21-19(23)14-22-10-5-8-20(15-22,16-24)13-17-6-4-7-18(12-17)25-2/h4,6-7,9,11-12,24H,3,5,8,10,13-16H2,1-2H3
• InChIKey: UAPJFTCDBVJDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethylimidazol-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0604315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39917484
• LogD (pH = 7.4): 1.8890806
• Log P: 2.183093
• 摩尔折射率: 100.4734 cm^3
• 极化性: 38.92752 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: 1.93
• LOG S: -2.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5