1-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 443091
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2sc(cc2)C2NCCC2)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2S/c26-20(19-8-7-18(28-19)16-5-3-11-22-16)24-12-9-14(10-13-24)25-17-6-2-1-4-15(17)23-21(25)27/h1-2,4,6-8,14,16,22H,3,5,9-13H2,(H,23,27)
• InChIKey: KCSVJXAZJIMPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79585296
• LogD (pH = 7.4): 0.346406
• Log P: 2.3675177
• 摩尔折射率: 110.6367 cm^3
• 极化性: 41.515163 Å^3
• 极化表面积: 64.68 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: 1.66
• LOG S: -3.51
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3