N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 580673
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C23H35N3O2/c1-16-6-7-17(2)23-22(16)20(18(3)24-23)14-21(27)25(4)15-19-8-10-26(11-9-19)12-13-28-5/h6-7,19,24H,8-15H2,1-5H3
• InChIKey: JMOOXENPFBEOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.964775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.088763095
• LogD (pH = 7.4): 1.5759552
• Log P: 3.0170012
• 摩尔折射率: 116.6124 cm^3
• 极化性: 45.640217 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.47
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7