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

• ChemBase编号: 637775
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)C(N1CCN(CC1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-9-24-12-8-21-19(24)18-6-10-25(11-7-18)20(26)17(2)23-15-13-22(3)14-16-23/h8,12,17-18H,4-7,9-11,13-16H2,1-3H3
• InChIKey: DCMVTCSSGCLXPV-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]-2-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-methyl-2-oxoethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3454676
• LogD (pH = 7.4): 1.0190983
• Log P: 1.546318
• 摩尔折射率: 106.1943 cm^3
• 极化性: 41.170963 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6