N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 411726
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N3O3/c28-24(21-13-19-5-1-2-6-20(19)26-21)25-14-18-4-3-9-27(16-18)15-17-7-8-22-23(12-17)30-11-10-29-22/h1-2,5-8,12-13,18,26H,3-4,9-11,14-16H2,(H,25,28)
• InChIKey: GNZQGDISSJVYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.37072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15995663
• LogD (pH = 7.4): 1.9336365
• Log P: 2.8328946
• 摩尔折射率: 116.7374 cm^3
• 极化性: 45.965122 Å^3
• 极化表面积: 66.59 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: 4
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.99
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5