4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1H-indene-1-carbonyl)piperidine

• ChemBase编号: 674575
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2c3c(CC2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O/c26-22(20-8-7-17-3-1-2-4-19(17)20)24-12-9-18(10-13-24)21-23-11-14-25(21)15-16-5-6-16/h1-4,11,14,16,18,20H,5-10,12-13,15H2
• InChIKey: ZSWHYROSRDJCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1H-indene-1-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1H-indene-1-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1H-inden-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4422834
• LogD (pH = 7.4): 3.092118
• Log P: 3.1226356
• 摩尔折射率: 102.8251 cm^3
• 极化性: 39.61499 Å^3
• 极化表面积: 38.13 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: 3.0
• LOG S: -4.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4