2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 334044
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN2CC(CC2)N(C)C)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)16-8-11-22(14-16)15-20(24)23-12-9-19(10-13-23)26-18-6-4-17(25-3)5-7-18/h4-7,16,19H,8-15H2,1-3H3
• InChIKey: LIXLADSSOSMXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: 1-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5447803
• LogD (pH = 7.4): -1.0214337
• Log P: 0.7699486
• 摩尔折射率: 102.7214 cm^3
• 极化性: 40.265884 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.5
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6