N-(3-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 676547
• 分子式: C25H30F3N3O3
• 平均质量: 477.5192096
• 单一同位素质量: 477.2239265
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(N(CC4OCCOC4)C)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F)CC1COCCO1
• InChI: InChI=1S/C25H30F3N3O3/c1-30(16-23-17-33-12-13-34-23)21-8-10-31(11-9-21)22-7-3-6-20(15-22)29-24(32)18-4-2-5-19(14-18)25(26,27)28/h2-7,14-15,21,23H,8-13,16-17H2,1H3,(H,29,32)
• InChIKey: WXHFFEBUNWFTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-(3-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• 别名: N-(3-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5878085
• LogD (pH = 7.4): 2.0884829
• Log P: 3.8721201
• 摩尔折射率: 127.2331 cm^3
• 极化性: 46.80801 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.41
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6