3-(2-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 334122
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-16(2)24-14-12-22-21(24)19-9-6-13-23(15-19)20(25)11-10-18-8-5-4-7-17(18)3/h4-5,7-8,12,14,16,19H,6,9-11,13,15H2,1-3H3
• InChIKey: HGHAKWNDUSXUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.981575
• LogD (pH = 7.4): 3.6092465
• Log P: 3.636657
• 摩尔折射率: 101.7252 cm^3
• 极化性: 39.162136 Å^3
• 极化表面积: 38.13 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: 3.48
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5