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

• ChemBase编号: 847827
• 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(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-7-4-5-9-20(17)21(24(2)3)22(26)25-13-10-19(11-14-25)27-16-18-8-6-12-23-15-18/h4-9,12,15,19,21H,10-11,13-14,16H2,1-3H3
• InChIKey: NTMVEJVXMIKYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-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): 0.22281907
• LogD (pH = 7.4): 1.8986388
• Log P: 2.2264
• 摩尔折射率: 108.0186 cm^3
• 极化性: 41.898 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