N-(2-methoxyethyl)-3,4,7-trimethyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 532254
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-14-6-7-15(2)19-18(14)16(3)20(22-19)21(25)24(12-13-26-5)17-8-10-23(4)11-9-17/h6-7,17,22H,8-13H2,1-5H3
• InChIKey: LHAOWAGXZQMBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(1-methyl-4-piperidinyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.085206404
• LogD (pH = 7.4): 1.6616663
• Log P: 2.8100963
• 摩尔折射率: 107.512 cm^3
• 极化性: 41.74041 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.49
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5