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

• ChemBase编号: 792681
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2CN(CCC2)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C20H35N5O/c1-22(2)10-5-12-24-15-9-21-19(24)17-7-13-25(14-8-17)20(26)18-6-4-11-23(3)16-18/h9,15,17-18H,4-8,10-14,16H2,1-3H3
• InChIKey: XCAYQHOPAMBOGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.6907496
• LogD (pH = 7.4): -3.3009732
• Log P: 0.6361743
• 摩尔折射率: 106.8045 cm^3
• 极化性: 41.17096 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: 0.88
• LOG S: -2.59
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6