3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine

• ChemBase编号: 327423
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C25H31N3O4/c1-31-18-19-8-13-28(14-9-19)25(30)22-6-2-3-7-23(22)32-21-10-15-27(16-11-21)24(29)20-5-4-12-26-17-20/h2-7,12,17,19,21H,8-11,13-16,18H2,1H3
• InChIKey: TVCPGNCEZORTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine
• IUPAC传统名: 3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine
• 别名: 3-{[4-(2-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4206107
• LogD (pH = 7.4): 1.4254936
• Log P: 1.4255563
• 摩尔折射率: 122.9224 cm^3
• 极化性: 46.71415 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -4.36
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5