5-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 728471
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COCCCN(C(=O)c1[nH]c2c(c1)cc(cc2)OC)C1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-22-10-7-16(8-11-22)23(9-4-12-25-2)20(24)19-14-15-13-17(26-3)5-6-18(15)21-19/h5-6,13-14,16,21H,4,7-12H2,1-3H3
• InChIKey: YCCGBDKOFYCSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.65161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6943368
• LogD (pH = 7.4): 0.058715507
• Log P: 1.1721205
• 摩尔折射率: 103.717 cm^3
• 极化性: 40.793304 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 7