3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 596459
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H29N3O/c1-3-23-26-16(2)22(27-23)15-28-13-5-7-19(14-28)25(29)21-12-11-18-10-9-17-6-4-8-20(21)24(17)18/h4,6,8,11-12,19H,3,5,7,9-10,13-15H2,1-2H3,(H,26,27)
• InChIKey: UUOLLMFJTAWQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.458554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4876822
• LogD (pH = 7.4): 3.6184165
• Log P: 4.206995
• 摩尔折射率: 117.8675 cm^3
• 极化性: 46.203575 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -4.99
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4