1-[4-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 383298
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H33N3O/c1-16(2)18-6-8-19(9-7-18)22-20-5-4-12-24(15-20)21-10-13-23(14-11-21)17(3)25/h6-9,16,20-22H,4-5,10-15H2,1-3H3
• InChIKey: ONKZAMARCNMZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-N-(4-isopropylphenyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8696732
• LogD (pH = 7.4): 0.6054071
• Log P: 2.4289427
• 摩尔折射率: 105.3952 cm^3
• 极化性: 40.303024 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: 2.31
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3