3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 696507
• 分子式: C17H28F3N5O
• 平均质量: 375.4323296
• 单一同位素质量: 375.2245952
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@H](CC1)N(C)C)CCCO)N(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C17H28F3N5O/c1-23(2)13-7-8-25(11-12(13)6-5-9-26)15-10-14(17(18,19)20)21-16(22-15)24(3)4/h10,12-13,26H,5-9,11H2,1-4H3/t12-,13+/m1/s1
• InChIKey: IXOOBNFPPCMBDW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71881837
• LogD (pH = 7.4): 0.18078321
• Log P: 2.761354
• 摩尔折射率: 98.4389 cm^3
• 极化性: 35.441284 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7