4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 818556
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(C2CN(C(=O)C2)Cc2ncccc2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-23-8-5-14(6-9-23)10-17-21-19(26-22-17)15-11-18(25)24(12-15)13-16-4-2-3-7-20-16/h2-4,7,14-15H,5-6,8-13H2,1H3
• InChIKey: RTEJKSFGNMFWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.137109
• LogD (pH = 7.4): -0.41006398
• Log P: 1.0494573
• 摩尔折射率: 98.5709 cm^3
• 极化性: 37.4455 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.86
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5