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

• ChemBase编号: 865243
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C22H39N5O/c1-5-25-13-6-10-22(2,18-25)21(28)27-15-8-19(9-16-27)20-23-11-17-26(20)14-7-12-24(3)4/h11,17,19H,5-10,12-16,18H2,1-4H3
• InChIKey: FZLUSMXBGULTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.957478
• LogD (pH = 7.4): -2.9314837
• Log P: 1.5489966
• 摩尔折射率: 116.0541 cm^3
• 极化性: 44.856155 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7