(3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 704435
• 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)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H25N3O3/c1-12-11-20(7-5-17(12,22)6-8-23-2)16(21)14-9-18-15(19-10-14)13-3-4-13/h9-10,12-13,22H,3-8,11H2,1-2H3/t12-,17-/m1/s1
• InChIKey: YBRIMNQUKVOQIJ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• LogD (pH = 5.5): 0.10077899
• LogD (pH = 7.4): 0.10078563
• Log P: 0.100785755
• 摩尔折射率: 87.5569 cm^3
• 极化性: 33.28618 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.4039345
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.88
• LOG S: -2.09
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1