N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

• ChemBase编号: 738948
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C2CN(C(=O)NCc3ccccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)13-14-24-12-10-21-19(24)18-9-6-11-25(16-18)20(26)22-15-17-7-4-3-5-8-17/h3-5,7-8,10,12,18H,6,9,11,13-16H2,1-2H3,(H,22,26)
• InChIKey: XEYAHABWVKPLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carboxamide
• 别名: N-benzyl-3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.007686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7805837
• LogD (pH = 7.4): 0.17488429
• Log P: 1.7041924
• 摩尔折射率: 104.3988 cm^3
• 极化性: 40.05144 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6