4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide

• ChemBase编号: 508612
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [C@H]1([C@H](C1)c1ccccc1)NC(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CC1)N[C@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-21(22-19-12-18(19)16-4-2-1-3-5-16)25-10-8-15(9-11-25)13-26-14-20(23-24-26)17-6-7-17/h1-5,14-15,17-19H,6-13H2,(H,22,27)/t18-,19+/m1/s1
• InChIKey: CEODFNWSWDJZCV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-N-[(1S*,2R*)-2-phenylcyclopropyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.931726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5001655
• LogD (pH = 7.4): 2.5001695
• Log P: 2.5001695
• 摩尔折射率: 115.2006 cm^3
• 极化性: 39.79566 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5