1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 482001
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-16(11-19-18(20-13)21(2)3)17(25)22-9-6-14(7-10-22)23-8-4-5-15(24)12-23/h11,14-15,24H,4-10,12H2,1-3H3
• InChIKey: LTRKAVJSJUVPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1972346
• LogD (pH = 7.4): -1.6729118
• Log P: 0.06819658
• 摩尔折射率: 99.5148 cm^3
• 极化性: 37.084812 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.11
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3