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

• ChemBase编号: 712401
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2nc(c[nH]2)C)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H25N3O/c1-15-12-24-21(25-15)14-26-11-3-5-18(13-26)23(27)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,12,18H,3,5,7-8,11,13-14H2,1H3,(H,24,25)
• InChIKey: YJWYKDOQQBYCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.174563
• LogD (pH = 7.4): 3.4217253
• Log P: 3.53656
• 摩尔折射率: 108.2494 cm^3
• 极化性: 42.592503 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4