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

• ChemBase编号: 787360
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(ccn1)CC)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1CC)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-2-23-14-12-21-19(23)15-22-13-6-10-20(16-22,17-24)11-9-18-7-4-3-5-8-18/h3-5,7-8,12,14,24H,2,6,9-11,13,15-17H2,1H3
• InChIKey: WRMFCIQELGZFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9713218
• LogD (pH = 7.4): 2.4755578
• Log P: 2.785333
• 摩尔折射率: 98.6112 cm^3
• 极化性: 38.265446 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6