3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-methylphenyl)methyl]piperidine

• ChemBase编号: 783383
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H27N3/c1-16-4-2-5-18(12-16)13-22-10-3-6-19(15-22)20-21-9-11-23(20)14-17-7-8-17/h2,4-5,9,11-12,17,19H,3,6-8,10,13-15H2,1H3
• InChIKey: LQMTXLVGXQZTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.043866813
• LogD (pH = 7.4): 1.8871891
• Log P: 3.8625216
• 摩尔折射率: 95.5183 cm^3
• 极化性: 36.853973 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.31
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5