[(3S,5R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 514380
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C17H26N4O2/c1-20(2)8-12-5-13(11-22)10-21(9-12)17(23)15-6-18-16(19-7-15)14-3-4-14/h6-7,12-14,22H,3-5,8-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LYCFBWWSZJFHAI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(2-cyclopropyl-5-pyrimidinyl)carbonyl]-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4405518
• LogD (pH = 7.4): -2.0544086
• Log P: 0.04617146
• 摩尔折射率: 90.0895 cm^3
• 极化性: 34.09876 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5