dimethyl(2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 609447
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)C2CN(CCC2)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C19H33N5O/c1-21(2)13-14-23-12-8-20-18(23)16-6-10-24(11-7-16)19(25)17-5-4-9-22(3)15-17/h8,12,16-17H,4-7,9-11,13-15H2,1-3H3
• InChIKey: HPKODPJJSPJHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(1-methylpiperidin-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.1498647
• LogD (pH = 7.4): -2.6205451
• Log P: 0.57621455
• 摩尔折射率: 101.9391 cm^3
• 极化性: 39.32884 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5