N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)propanamide

• ChemBase编号: 446535
• 分子式: C21H32F3N3O2
• 平均质量: 415.4928896
• 单一同位素质量: 415.24466194
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CC(F)(F)F)CCN(C)C
• InChI: InChI=1S/C21H32F3N3O2/c1-25(2)11-12-27(20(28)13-21(22,23)24)15-17-7-6-10-26(14-17)16-18-8-4-5-9-19(18)29-3/h4-5,8-9,17H,6-7,10-16H2,1-3H3
• InChIKey: MTFZOFZLEPOYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 10.863846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0741842
• LogD (pH = 7.4): 0.44270205
• Log P: 2.5964367
• 摩尔折射率: 109.0839 cm^3
• 极化性: 41.33248 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.77
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7