2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 736907
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-29-17-19-7-13-26(16-19)21-4-3-20(15-23-21)22(28)25-11-5-18(6-12-25)8-14-27-10-2-9-24-27/h2-4,9-10,15,18-19H,5-8,11-14,16-17H2,1H3
• InChIKey: DTBJSHNNBOEDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-[3-(methoxymethyl)-1-pyrrolidinyl]-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-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): 1.7528882
• LogD (pH = 7.4): 1.8385822
• Log P: 1.8398004
• 摩尔折射率: 126.0291 cm^3
• 极化性: 42.908276 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -5.32
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6