1-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-phenylpiperidine

• ChemBase编号: 575274
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H30N4O/c1-24-14-10-22(11-15-24,19-8-4-3-5-9-19)21(27)26-13-6-7-18(17-26)20-23-12-16-25(20)2/h3-5,8-9,12,16,18H,6-7,10-11,13-15,17H2,1-2H3
• InChIKey: FHKBGGAMAJMWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-phenylpiperidine
• IUPAC传统名: 1-methyl-4-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-4-phenylpiperidine
• 别名: 1-methyl-4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.469021
• LogD (pH = 7.4): 0.88419604
• Log P: 2.2473884
• 摩尔折射率: 108.516 cm^3
• 极化性: 41.874973 Å^3
• 极化表面积: 41.37 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: 1.86
• LOG S: -3.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3