1-(oxan-4-yl)-3-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine

• ChemBase编号: 403075
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H32N4O2/c25-20(18-3-1-9-23(16-18)19-6-13-26-14-7-19)22-11-4-17(5-12-22)15-24-10-2-8-21-24/h2,8,10,17-19H,1,3-7,9,11-16H2
• InChIKey: OKJXQIOQKYSFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-3-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine
• IUPAC传统名: 1-(oxan-4-yl)-3-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidine
• 别名: 3-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7293394
• LogD (pH = 7.4): -1.7295711
• Log P: 0.71912646
• 摩尔折射率: 113.5495 cm^3
• 极化性: 39.608086 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4