(3R,4R)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperidin-4-ol

• ChemBase编号: 347933
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H23N3O/c1-11-9-19(7-6-16(11,20)13-4-5-13)15-8-14(12-2-3-12)17-10-18-15/h8,10-13,20H,2-7,9H2,1H3/t11-,16+/m1/s1
• InChIKey: VCJOSMZXDPLBJL-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-(6-cyclopropyl-4-pyrimidinyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8461308
• LogD (pH = 7.4): 2.15917
• Log P: 2.1651323
• 摩尔折射率: 79.4274 cm^3
• 极化性: 30.126625 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.03
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3