1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 720790
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1(c(CN2C(=O)CCC(C2)(CCC=C(C)C)C)cnc1)C1CC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cncn1C1CC1)C
• InChI: InChI=1S/C19H29N3O/c1-15(2)5-4-9-19(3)10-8-18(23)21(13-19)12-17-11-20-14-22(17)16-6-7-16/h5,11,14,16H,4,6-10,12-13H2,1-3H3
• InChIKey: ZHMCUVXZRNOFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2374015
• LogD (pH = 7.4): 2.6760037
• Log P: 2.7065682
• 摩尔折射率: 93.9807 cm^3
• 极化性: 36.033024 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.49
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6