1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 639532
• 分子式: C21H31F3N4
• 平均质量: 396.4928496
• 单一同位素质量: 396.25008167
• SMILES: C(c1cnc(N2CCC3(N(CC4CCN(CC4)C)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H31F3N4/c1-26-11-5-17(6-12-26)16-28-10-2-7-20(28)8-13-27(14-9-20)19-4-3-18(15-25-19)21(22,23)24/h3-4,15,17H,2,5-14,16H2,1H3
• InChIKey: USTPMLYJCIMOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-methyl-4-piperidinyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5090399
• LogD (pH = 7.4): -1.3876057
• Log P: 3.1797025
• 摩尔折射率: 107.7677 cm^3
• 极化性: 40.02751 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.85
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4