(4S)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 697464
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H25N3O3/c1-16(2)10-20(7-6-17(16,22)11-23-3)15(21)13-8-18-14(19-9-13)12-4-5-12/h8-9,12,22H,4-7,10-11H2,1-3H3/t17-/m1/s1
• InChIKey: DBQUCADVVBQVDD-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56249887
• LogD (pH = 7.4): 0.56250525
• Log P: 0.56250566
• 摩尔折射率: 87.0344 cm^3
• 极化性: 33.286175 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.54
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4