2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 659439
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCC(CC1)OCc1cccnc1)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-4-8-19(14-17)21(24(2)3)22(26)25-12-9-20(10-13-25)27-16-18-7-5-11-23-15-18/h4-8,11,14-15,20-21H,9-10,12-13,16H2,1-3H3
• InChIKey: UNCSYBSKVFXEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27380502
• LogD (pH = 7.4): 1.9258457
• Log P: 2.2264
• 摩尔折射率: 108.0186 cm^3
• 极化性: 41.897697 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6