N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 553078
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C27H35N3O3/c1-29-18-22(24-8-4-5-9-25(24)29)19-30-14-6-7-20(17-30)10-13-27(31)28-16-21-11-12-23(32-2)15-26(21)33-3/h4-5,8-9,11-12,15,18,20H,6-7,10,13-14,16-17,19H2,1-3H3,(H,28,31)
• InChIKey: NFEKWSWBMYLZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methylindol-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.525107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46863297
• LogD (pH = 7.4): 1.7732801
• Log P: 3.8471792
• 摩尔折射率: 132.3228 cm^3
• 极化性: 52.36064 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.24
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7