(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 562308
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H31N3O2/c1-21-6-5-7-22(18-21)28-16-13-26-24(28)19-27-14-10-25(20-29,11-15-27)12-17-30-23-8-3-2-4-9-23/h2-9,13,16,18,29H,10-12,14-15,17,19-20H2,1H3
• InChIKey: ULCQTPNWJRTVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• 别名: [1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9177125
• LogD (pH = 7.4): 3.464172
• Log P: 3.7630978
• 摩尔折射率: 130.6473 cm^3
• 极化性: 47.46912 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: 3.82
• LOG S: -4.89
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8