N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 548424
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C22H31N5O/c1-16-14-17(2)27(25-16)13-10-23-19-8-11-26(12-9-19)21-5-3-4-20(15-21)24-22(28)18-6-7-18/h3-5,14-15,18-19,23H,6-13H2,1-2H3,(H,24,28)
• InChIKey: JEVMWADQPKUPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-[3-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9095809
• LogD (pH = 7.4): -0.06674962
• Log P: 2.303067
• 摩尔折射率: 125.6388 cm^3
• 极化性: 42.836266 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.62
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7