1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 424336
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCn2c(ncc2)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H29N5O/c1-3-4-10-24-15-9-21-19(24)17-5-11-23(12-6-17)18(25)7-13-22-14-8-20-16(22)2/h8-9,14-15,17H,3-7,10-13H2,1-2H3
• InChIKey: NASHBIFXRGVVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31510898
• LogD (pH = 7.4): 1.1044204
• Log P: 1.3787941
• 摩尔折射率: 98.7118 cm^3
• 极化性: 37.812454 Å^3
• 极化表面积: 55.95 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: 1.43
• LOG S: -2.93
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7