1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 460555
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24ClN3O3/c1-14-18-11-15(24)4-6-19(18)26-22(14)23(28)27-8-2-3-17(13-27)25-16-5-7-20-21(12-16)30-10-9-29-20/h4-7,11-12,17,25-26H,2-3,8-10,13H2,1H3
• InChIKey: HKFFNOZXSQNPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.401986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4874468
• LogD (pH = 7.4): 3.657988
• Log P: 3.6606636
• 摩尔折射率: 118.1912 cm^3
• 极化性: 45.520405 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -6.63
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 3