4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 836011
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(C(=O)N2CCC(Cn3cncc3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-19-11-17(13-25(19)14-18-3-1-2-6-22-18)20(27)24-8-4-16(5-9-24)12-23-10-7-21-15-23/h1-3,6-7,10,15-17H,4-5,8-9,11-14H2
• InChIKey: OEZBHHCTPLSWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9232246
• LogD (pH = 7.4): -0.4415607
• Log P: -0.3729099
• 摩尔折射率: 100.9801 cm^3
• 极化性: 38.830326 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5