4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 588078
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O3/c24-18-13-17(20(26-18)6-2-1-3-7-20)19(25)23-11-9-22(10-12-23)15-16-5-4-8-21-14-16/h4-5,8,14,17H,1-3,6-7,9-13,15H2
• InChIKey: NKGHRYJPWGJEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.246775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33277625
• LogD (pH = 7.4): 1.2079158
• Log P: 1.2455723
• 摩尔折射率: 97.4192 cm^3
• 极化性: 38.373413 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.6
• LOG S: -1.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3