1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 446532
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1(c(CN2CC(c3ccccc3)(CCC2)C)cnc1)C1CC1
• Canonical SMILES: CC1(CCCN(C1)Cc1cncn1C1CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3/c1-19(16-6-3-2-4-7-16)10-5-11-21(14-19)13-18-12-20-15-22(18)17-8-9-17/h2-4,6-7,12,15,17H,5,8-11,13-14H2,1H3
• InChIKey: RENXEIQYHBOICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-methyl-3-phenylpiperidine
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20189705
• LogD (pH = 7.4): 1.8200824
• Log P: 3.132558
• 摩尔折射率: 90.6476 cm^3
• 极化性: 35.087055 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4