1-[(3-methoxyphenyl)methyl]-5-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one

• ChemBase编号: 502304
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c12c([nH]c3c1cccc3C)CCN(C(=O)C1CN(C(=O)CC1)Cc1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C26H29N3O3/c1-17-5-3-8-21-22-16-28(12-11-23(22)27-25(17)21)26(31)19-9-10-24(30)29(15-19)14-18-6-4-7-20(13-18)32-2/h3-8,13,19,27H,9-12,14-16H2,1-2H3
• InChIKey: XKUKKWBYOFQAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.870119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7423432
• LogD (pH = 7.4): 2.7423434
• Log P: 2.7423434
• 摩尔折射率: 124.5707 cm^3
• 极化性: 48.779007 Å^3
• 极化表面积: 65.64 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: 2.84
• LOG S: -4.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3