[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 636519
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)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)N1CCOCC1
• InChI: InChI=1S/C18H29N5O3/c1-21(2)10-14-7-15(13-24)12-23(11-14)17(25)16-8-19-18(20-9-16)22-3-5-26-6-4-22/h8-9,14-15,24H,3-7,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: QTGIHUOVGGPPEV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9692886
• LogD (pH = 7.4): -2.681013
• Log P: -0.5851281
• 摩尔折射率: 101.515 cm^3
• 极化性: 37.878143 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.53
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5