(3S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-3-amine

• ChemBase编号: 580666
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C[C@@H](N)CCC2)cc1
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O/c1-13-10-14(2)22(20-13)11-15-5-7-16(8-6-15)18(23)21-9-3-4-17(19)12-21/h5-8,10,17H,3-4,9,11-12,19H2,1-2H3/t17-/m0/s1
• InChIKey: HKTSMMYPWFQTSJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-3-amine
• IUPAC传统名: (3S)-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-3-amine
• 别名: (3S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.559089
• LogD (pH = 7.4): -0.5547564
• Log P: 1.4230837
• 摩尔折射率: 103.348 cm^3
• 极化性: 34.848473 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3