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

• ChemBase编号: 731870
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)(CC1)Cn1nccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H29N3O3/c1-15-13-21(10-7-19(15,24)16-3-11-25-12-4-16)17(23)18(5-6-18)14-22-9-2-8-20-22/h2,8-9,15-16,24H,3-7,10-14H2,1H3/t15-,19+/m1/s1
• InChIKey: MDBIUKYTUCAECS-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.534591
• LogD (pH = 7.4): 0.5347231
• Log P: 0.53472483
• 摩尔折射率: 105.9581 cm^3
• 极化性: 36.957657 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4