N-methyl-3-(1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 740203
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCc3c[nH]nc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCc1c[nH]nc1
• InChI: InChI=1S/C22H29F3N4O/c1-28(21(30)6-5-19-14-26-27-15-19)16-18-8-11-29(12-9-18)10-7-17-3-2-4-20(13-17)22(23,24)25/h2-4,13-15,18H,5-12,16H2,1H3,(H,26,27)
• InChIKey: OFJSVHRGGGRAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• 别名: N-methyl-3-(1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.310018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20458955
• LogD (pH = 7.4): 1.821753
• Log P: 3.378546
• 摩尔折射率: 112.88 cm^3
• 极化性: 41.75517 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8