2-methyl-3-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 829678
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCC(CC1)Oc1ccncc1)CCNCC2
• InChI: InChI=1S/C20H30N4O2/c1-23-15-20(6-10-22-11-7-20)14-18(23)19(25)24-12-4-17(5-13-24)26-16-2-8-21-9-3-16/h2-3,8-9,17-18,22H,4-7,10-15H2,1H3
• InChIKey: SHUUWGLEMHIHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-{[4-(4-pyridinyloxy)-1-piperidinyl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.8918843
• LogD (pH = 7.4): -3.9942849
• Log P: -0.036115732
• 摩尔折射率: 100.9018 cm^3
• 极化性: 39.803043 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3