N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 833392
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C19H27N3O2/c1-22-10-4-3-5-16(22)6-9-19(23)20-13-15-11-14-12-17(24-2)7-8-18(14)21-15/h7-8,11-12,16,21H,3-6,9-10,13H2,1-2H3,(H,20,23)
• InChIKey: BRQKDIXFCQBKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.564127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2814437
• LogD (pH = 7.4): -0.004282453
• Log P: 2.1062584
• 摩尔折射率: 96.098 cm^3
• 极化性: 38.48178 Å^3
• 极化表面积: 57.36 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: 1.94
• LOG S: -3.26
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6