N-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 765461
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cccc3)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-29-20-7-4-5-16(11-20)14-26-15-18(9-10-22(26)27)23(28)24-13-19-12-17-6-2-3-8-21(17)25-19/h2-8,11-12,18,25H,9-10,13-15H2,1H3,(H,24,28)
• InChIKey: BXDHUPNNZPZNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1H-indol-2-ylmethyl)-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1665125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.194059
• LogD (pH = 7.4): 2.194059
• Log P: 2.194059
• 摩尔折射率: 111.2128 cm^3
• 极化性: 44.060513 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.68
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6