N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 673320
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(CC(C(=O)NCCn2c(ncc2)C)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C18H31N5O/c1-15-19-7-12-22(15)13-8-20-18(24)16-4-3-9-23(14-16)17-5-10-21(2)11-6-17/h7,12,16-17H,3-6,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: CFBDIXVBIAXQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methylimidazol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.872058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.245655
• LogD (pH = 7.4): -3.307796
• Log P: -0.10728121
• 摩尔折射率: 96.7672 cm^3
• 极化性: 37.49134 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.74
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5