1-(4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 584066
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C)C(=O)C
• InChI: InChI=1S/C22H27N3O4/c1-13-20(14(2)23-21(13)15(3)26)22(27)25-8-4-5-17(12-25)24-16-6-7-18-19(11-16)29-10-9-28-18/h6-7,11,17,23-24H,4-5,8-10,12H2,1-3H3
• InChIKey: VZFJBZZYBRWIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.46852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6217237
• LogD (pH = 7.4): 1.7922714
• Log P: 1.7949498
• 摩尔折射率: 112.6112 cm^3
• 极化性: 41.6868 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.56
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 4