1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 332912
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C27H31N3O2/c1-17-22(18(2)29(3)28-17)13-14-25(31)30-15-5-7-21(16-30)27(32)24-12-11-20-10-9-19-6-4-8-23(24)26(19)20/h4,6,8,11-12,21H,5,7,9-10,13-16H2,1-3H3
• InChIKey: PZWNBPVXARTGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9880943
• LogD (pH = 7.4): 3.9905827
• Log P: 3.9906147
• 摩尔折射率: 139.0022 cm^3
• 极化性: 49.43839 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5