N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 338562
• 分子式: C21H30F2N4O
• 平均质量: 392.4859064
• 单一同位素质量: 392.23876804
• SMILES: C(=O)(C1NCC2(C1)CCNCC2)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H30F2N4O/c22-16-9-15(10-17(23)11-16)13-27-7-1-18(2-8-27)26-20(28)19-12-21(14-25-19)3-5-24-6-4-21/h9-11,18-19,24-25H,1-8,12-14H2,(H,26,28)
• InChIKey: SDTNLLCDFYSORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)-4-piperidinyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279488
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.1618247
• LogD (pH = 7.4): -4.395453
• Log P: 0.9593046
• 摩尔折射率: 105.3796 cm^3
• 极化性: 40.885967 Å^3
• 极化表面积: 56.4 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: 3
• Log P: 0.8
• LOG S: -2.75
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4