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

• ChemBase编号: 409109
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCc2ccncc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-7-6-17(14-20(19)27-2)23-18-4-3-13-24(15-18)21(25)8-5-16-9-11-22-12-10-16/h6-7,9-12,14,18,23H,3-5,8,13,15H2,1-2H3
• InChIKey: FTHMOWZFNZXWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: N-(3,4-dimethoxyphenyl)-1-[3-(4-pyridinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6040826
• LogD (pH = 7.4): 1.8984319
• Log P: 1.9030209
• 摩尔折射率: 105.8457 cm^3
• 极化性: 40.41146 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5