1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 714854
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1(c(ncc1)C)CCCN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1ccnc1C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-18-22-12-16-24(18)15-6-14-23-13-5-9-20(17-23)21(25)11-10-19-7-3-2-4-8-19/h2-4,7-8,12,16,20H,5-6,9-11,13-15,17H2,1H3
• InChIKey: SCQHVHJRYBSAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[3-(2-methylimidazol-1-yl)propyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 18.901804
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8385094
• LogD (pH = 7.4): 1.4037085
• Log P: 3.117673
• 摩尔折射率: 102.3366 cm^3
• 极化性: 39.561604 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8