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

• ChemBase编号: 655175
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33N3O2/c1-16(2)18-6-8-20(9-7-18)23-21-5-4-12-25(15-21)22(27)19-10-13-24(14-11-19)17(3)26/h6-9,16,19,21,23H,4-5,10-15H2,1-3H3
• InChIKey: NEOKQFLMVHLABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• 别名: 1-[(1-acetyl-4-piperidinyl)carbonyl]-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0509706
• LogD (pH = 7.4): 2.114779
• Log P: 2.1156566
• 摩尔折射率: 109.9416 cm^3
• 极化性: 41.813393 Å^3
• 极化表面积: 52.65 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: 1.45
• LOG S: -4.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3