1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 478916
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(c(CN2CC(C(=O)CCc3ccccc3)CCC2)cnc1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cncn1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c25-21(11-8-17-5-2-1-3-6-17)18-7-4-12-23(14-18)15-20-13-22-16-24(20)19-9-10-19/h1-3,5-6,13,16,18-19H,4,7-12,14-15H2
• InChIKey: CGAYDYIWXZQISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[(3-cyclopropylimidazol-4-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.007168
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2667795
• LogD (pH = 7.4): 2.788053
• Log P: 3.2429664
• 摩尔折射率: 100.6428 cm^3
• 极化性: 38.902554 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7