1-methyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}piperazine

• ChemBase编号: 715335
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C17H29N5O/c1-19-11-13-21(14-12-19)17(23)22-9-4-3-5-15(22)6-7-16-18-8-10-20(16)2/h8,10,15H,3-7,9,11-14H2,1-2H3
• InChIKey: PKEAUAGZCJGZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}piperazine
• 别名: 1-methyl-4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4283156
• LogD (pH = 7.4): 0.55933124
• Log P: 0.71664274
• 摩尔折射率: 91.8372 cm^3
• 极化性: 35.25854 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3