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

• ChemBase编号: 535008
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCN2CCCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCN1CCCCC1
• InChI: InChI=1S/C21H33N3O/c1-17-8-9-19(15-18(17)2)22-20-7-6-13-24(16-20)21(25)10-14-23-11-4-3-5-12-23/h8-9,15,20,22H,3-7,10-14,16H2,1-2H3
• InChIKey: QOADCYVFTWHZIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2627605
• LogD (pH = 7.4): 1.2465165
• Log P: 3.1628475
• 摩尔折射率: 106.1061 cm^3
• 极化性: 40.225864 Å^3
• 极化表面积: 35.58 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: 4.33
• LOG S: -3.92
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5