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

• ChemBase编号: 864522
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-12-24-21(26)19-6-4-5-7-20(19)22(27)25-15-10-18(11-16-25)17-8-13-23-14-9-17/h8-9,13-14,18-20H,2-7,10-12,15-16H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: NCNZGFWESIYFQH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.432317
• LogD (pH = 7.4): 2.5457437
• Log P: 2.5474598
• 摩尔折射率: 106.9226 cm^3
• 极化性: 41.692497 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6