N-(1H-indol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 829247
• 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)NCc2c3c([nH]cc3)ccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H25N3O3/c1-29-19-6-2-4-16(12-19)14-26-15-18(8-9-22(26)27)23(28)25-13-17-5-3-7-21-20(17)10-11-24-21/h2-7,10-12,18,24H,8-9,13-15H2,1H3,(H,25,28)
• InChIKey: UVFHABOQJUEWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.336684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2740576
• LogD (pH = 7.4): 2.2740579
• Log P: 2.2740579
• 摩尔折射率: 111.3353 cm^3
• 极化性: 44.06001 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: 2.34
• LOG S: -3.78
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5