(3R,4R)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 771370
• 分子式: C14H22ClN3O
• 平均质量: 283.79698
• 单一同位素质量: 283.14514002
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)CCn1ncc(c1)Cl)C)O
• Canonical SMILES: Clc1cnn(c1)CCN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C14H22ClN3O/c1-11-9-17(5-4-14(11,19)12-2-3-12)6-7-18-10-13(15)8-16-18/h8,10-12,19H,2-7,9H2,1H3/t11-,14+/m1/s1
• InChIKey: XKRSOGCMFVRYDO-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(4-chloropyrazol-1-yl)ethyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-cyclopropyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0292882
• LogD (pH = 7.4): 0.7424402
• Log P: 1.5255243
• 摩尔折射率: 87.7576 cm^3
• 极化性: 29.912918 Å^3
• 极化表面积: 41.29 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: 2.08
• LOG S: -2.04
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4