1-cyclopentyl-4-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 599890
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)C2CN(C(=O)C2)C2CCCC2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H29N5O3/c25-10-7-15-13-24(21-20-15)17-5-8-22(9-6-17)19(27)14-11-18(26)23(12-14)16-3-1-2-4-16/h13-14,16-17,25H,1-12H2
• InChIKey: STQBWFZIYWLCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-({4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5741726
• LogD (pH = 7.4): -0.5741684
• Log P: -0.5741683
• 摩尔折射率: 111.0438 cm^3
• 极化性: 38.4069 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.86
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5