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

• ChemBase编号: 374849
• 分子式: C20H27F3N6O
• 平均质量: 424.4631896
• 单一同位素质量: 424.21984417
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCn1cnnn1
• InChI: InChI=1S/C20H27F3N6O/c1-27(19(30)8-12-29-15-24-25-26-29)14-17-6-10-28(11-7-17)9-5-16-3-2-4-18(13-16)20(21,22)23/h2-4,13,15,17H,5-12,14H2,1H3
• InChIKey: SBOZAWOUFGENNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0873069
• LogD (pH = 7.4): 0.52971584
• Log P: 2.0865068
• 摩尔折射率: 121.5446 cm^3
• 极化性: 40.116566 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8