1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(1-methylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 752978
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CC2CCN(CC2)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O/c1-16-6-7-19(13-17(16)2)22-20-5-4-10-24(15-20)21(25)14-18-8-11-23(3)12-9-18/h6-7,13,18,20,22H,4-5,8-12,14-15H2,1-3H3
• InChIKey: JVCTWQFLVUYBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(1-methylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(1-methylpiperidin-4-yl)ethanone
• 别名: N-(3,4-dimethylphenyl)-1-[(1-methyl-4-piperidinyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31635755
• LogD (pH = 7.4): 1.463498
• Log P: 2.8591974
• 摩尔折射率: 106.1371 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4