(3R,4R)-4-cyclopropyl-3-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol

• ChemBase编号: 665189
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)N2C[C@H]([C@](C3CC3)(CC2)O)C)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H25N3O2/c1-13-11-19(10-7-17(13,22)14-3-4-14)15(21)16(5-6-16)12-20-9-2-8-18-20/h2,8-9,13-14,22H,3-7,10-12H2,1H3/t13-,17+/m1/s1
• InChIKey: ZFUVZBWKIUFHAG-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8933815
• LogD (pH = 7.4): 0.8935135
• Log P: 0.8935152
• 摩尔折射率: 94.6066 cm^3
• 极化性: 32.57131 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4