N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine

• ChemBase编号: 487556
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N3O3/c1-15-16(2)25-23-19(15)6-3-7-20(23)24(28)27-10-4-5-18(14-27)26-17-8-9-21-22(13-17)30-12-11-29-21/h3,6-9,13,18,25-26H,4-5,10-12,14H2,1-2H3
• InChIKey: FNJOEXQZSCSJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.084057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.162953
• LogD (pH = 7.4): 3.333504
• Log P: 3.336179
• 摩尔折射率: 118.6586 cm^3
• 极化性: 45.415066 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: 4.3
• LOG S: -6.79
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 3