3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 676937
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC(CC1)c1ccncc1)N
• InChI: InChI=1S/C21H27N3O3/c1-26-19-4-3-17(13-20(19)27-2)18(22)14-21(25)24-11-7-16(8-12-24)15-5-9-23-10-6-15/h3-6,9-10,13,16,18H,7-8,11-12,14,22H2,1-2H3
• InChIKey: OGVAYJYCJGGFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-amino-3-(3,4-dimethoxyphenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-(4-pyridinyl)-1-piperidinyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6248691
• LogD (pH = 7.4): 0.03540796
• Log P: 1.2523612
• 摩尔折射率: 104.1563 cm^3
• 极化性: 40.79241 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 1.81
• LOG S: -2.14
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6