2-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 403831
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H36FN3O/c1-20-8-10-23(11-9-20)25(28(2)3)26(31)29(4)19-22-13-16-30(17-14-22)15-12-21-6-5-7-24(27)18-21/h5-11,18,22,25H,12-17,19H2,1-4H3
• InChIKey: YBFISWWKIQFGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• 极化性: 48.735176 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43903744
• LogD (pH = 7.4): 2.9011157
• Log P: 4.401656
• 摩尔折射率: 126.9405 cm^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.19