(1R,6S)-6-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 520692
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(N[C@@H]3[C@H](C(=O)N)CC=CC3)CC2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H31N5O/c1-16-15-17(2)28(26-16)20-9-7-19(8-10-20)27-13-11-18(12-14-27)25-22-6-4-3-5-21(22)23(24)29/h3-4,7-10,15,18,21-22,25H,5-6,11-14H2,1-2H3,(H2,24,29)/t21-,22+/m1/s1
• InChIKey: XPWYWRHVSBRBEI-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: (1R,6S)-6-({1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-4-yl}amino)cyclohex-3-ene-1-carboxamide
• 别名: (1R*,6S*)-6-({1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinyl}amino)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 16.462349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2127745
• LogD (pH = 7.4): -0.3514897
• Log P: 2.150856
• 摩尔折射率: 118.7848 cm^3
• 极化性: 45.208366 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5