(1R,2S)-N-butyl-2-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 731952
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H31N5O2/c1-2-3-10-20-18(25)15-6-4-5-7-16(15)19(26)24-11-8-14(9-12-24)17-21-13-22-23-17/h13-16H,2-12H2,1H3,(H,20,25)(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: DLJHYSFZABKLDJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.88937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.807552
• LogD (pH = 7.4): 0.8065228
• Log P: 0.80778825
• 摩尔折射率: 101.7018 cm^3
• 极化性: 38.55176 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6