1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine

• ChemBase编号: 748835
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N4CCCCC4)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1[nH]c(c(c1)C)C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N3O2S/c1-14-13-15(2)22-19(14)21(26)24-12-6-7-16(24)17-8-9-18(27-17)20(25)23-10-4-3-5-11-23/h8-9,13,16,22H,3-7,10-12H2,1-2H3
• InChIKey: DOSYOVOCQZQPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine
• IUPAC传统名: 1-{5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidine
• 别名: 1-[(5-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.063685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3678231
• LogD (pH = 7.4): 3.3678231
• Log P: 3.3678231
• 摩尔折射率: 109.2686 cm^3
• 极化性: 40.631107 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.46
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3