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

• ChemBase编号: 329124
• 分子式: C24H30F3N3O
• 平均质量: 433.5097096
• 单一同位素质量: 433.23409726
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCc3ncccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCc1ccccn1
• InChI: InChI=1S/C24H30F3N3O/c1-29(23(31)9-8-22-7-2-3-13-28-22)18-20-11-15-30(16-12-20)14-10-19-5-4-6-21(17-19)24(25,26)27/h2-7,13,17,20H,8-12,14-16,18H2,1H3
• InChIKey: VCYMNQSQPOLVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5106324
• LogD (pH = 7.4): 2.1731992
• Log P: 3.7306056
• 摩尔折射率: 116.6119 cm^3
• 极化性: 44.0 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.29
• LOG S: -5.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8