3-[(3R,4S)-4-(dimethylamino)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 446964
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-19(14-23-21(24-16)17-8-5-4-6-9-17)22(28)26-12-11-20(25(2)3)18(15-26)10-7-13-27/h4-6,8-9,14,18,20,27H,7,10-13,15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: CTQPILKIBUMMJO-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.779465
• LogD (pH = 7.4): -0.7059651
• Log P: 1.7972226
• 摩尔折射率: 122.5949 cm^3
• 极化性: 43.24921 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6