N-[2-(dimethylamino)ethyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 515045
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17-20-15-19(29-4)6-7-21(20)25-22(17)16-27-12-9-18(10-13-27)5-8-23(28)24-11-14-26(2)3/h6-7,15,18,25H,5,8-14,16H2,1-4H3,(H,24,28)
• InChIKey: CIIBMPQEPIILMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.04098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6729438
• LogD (pH = 7.4): -0.34519982
• Log P: 2.4308145
• 摩尔折射率: 119.3651 cm^3
• 极化性: 47.306362 Å^3
• 极化表面积: 60.6 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.95
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7