2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 354056
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(C2N(C(=O)c3ccc(OC4CCN(Cc5ncccc5)CC4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-18-24(28-33-27-18)23-6-4-14-30(23)25(31)19-7-9-21(10-8-19)32-22-11-15-29(16-12-22)17-20-5-2-3-13-26-20/h2-3,5,7-10,13,22-23H,4,6,11-12,14-17H2,1H3
• InChIKey: IOTRAVIGNVEOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• 别名: 2-{[4-(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21111698
• LogD (pH = 7.4): 1.6756917
• Log P: 1.8725599
• 摩尔折射率: 125.1164 cm^3
• 极化性: 47.494007 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.82
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6