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

• ChemBase编号: 364736
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c26-19-11-18(14-25(19)13-16-1-5-21-6-2-16)20(27)24-8-3-17(4-9-24)12-23-10-7-22-15-23/h1-2,5-7,10,15,17-18H,3-4,8-9,11-14H2
• InChIKey: BJTHWIBDQNCCQR-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-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.096614
• LogD (pH = 7.4): -0.5244247
• Log P: -0.4543818
• 摩尔折射率: 101.5023 cm^3
• 极化性: 38.82924 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