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

• ChemBase编号: 710207
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCc2ccncc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-16-5-7-19(14-17(16)2)23-20-4-3-13-24(15-20)21(25)8-6-18-9-11-22-12-10-18/h5,7,9-12,14,20,23H,3-4,6,8,13,15H2,1-2H3
• InChIKey: BBIBEOMLIRDUCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9799788
• LogD (pH = 7.4): 3.2412367
• Log P: 3.245206
• 摩尔折射率: 103.0017 cm^3
• 极化性: 38.91309 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5