1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 540970
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CN(Cc2ccncc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cc1ccncc1
• InChI: InChI=1S/C27H29N3O2/c1-29(16-19-11-13-28-14-12-19)18-25(31)30-15-3-5-22(17-30)27(32)24-10-9-21-8-7-20-4-2-6-23(24)26(20)21/h2,4,6,9-14,22H,3,5,7-8,15-18H2,1H3
• InChIKey: FNMKHTAAQXVHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6060266
• LogD (pH = 7.4): 3.3269594
• Log P: 3.3512137
• 摩尔折射率: 126.9194 cm^3
• 极化性: 49.832424 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6