1-methyl-4-{5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperazin-2-one

• ChemBase编号: 388514
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(=O)c2sc(cc2)C2N(CCc3ccccc3)CCC2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1ccc(s1)C1CCCN1CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-23-14-15-25(16-21(23)26)22(27)20-10-9-19(28-20)18-8-5-12-24(18)13-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,18H,5,8,11-16H2,1H3
• InChIKey: YYSNZKYAHFGNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{5-[1-(2-phenylethyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperazin-2-one
• 别名: 1-methyl-4-({5-[1-(2-phenylethyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.484343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5102019
• LogD (pH = 7.4): 1.08978
• Log P: 2.6835225
• 摩尔折射率: 112.4565 cm^3
• 极化性: 42.883137 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5