N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide

• ChemBase编号: 533706
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N(C(=O)c1cc2[nH]ccc2cc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)[nH]cc2)CC1CCCO1
• InChI: InChI=1S/C23H33N3O3/c1-28-14-12-25-10-7-18(8-11-25)16-26(17-21-3-2-13-29-21)23(27)20-5-4-19-6-9-24-22(19)15-20/h4-6,9,15,18,21,24H,2-3,7-8,10-14,16-17H2,1H3
• InChIKey: CHDNHNXQEOJDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.054924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8767435
• LogD (pH = 7.4): 0.78797495
• Log P: 2.2290206
• 摩尔折射率: 115.5836 cm^3
• 极化性: 45.6042 Å^3
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 7