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

• ChemBase编号: 360586
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCN(C2CN(CC2)C)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCN(C1CCN(C1)C)C
• InChI: InChI=1S/C21H37N5O/c1-4-5-11-26-16-10-22-21(26)18-6-14-25(15-7-18)20(27)9-13-24(3)19-8-12-23(2)17-19/h10,16,18-19H,4-9,11-15,17H2,1-3H3
• InChIKey: BBKUELGMFBADRX-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-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: N-{3-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N,1-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0679986
• LogD (pH = 7.4): -0.96734357
• Log P: 1.3342934
• 摩尔折射率: 110.9354 cm^3
• 极化性: 43.01339 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.25
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8