(3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 502625
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H29N5O2/c1-13-12-23(6-5-18(13,3)25)16(24)15-11-19-17(20-14(15)2)22-9-7-21(4)8-10-22/h11,13,25H,5-10,12H2,1-4H3/t13-,18+/m1/s1
• InChIKey: KOVKLSMRSHZKCZ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4784951
• LogD (pH = 7.4): -0.008699154
• Log P: 0.19100733
• 摩尔折射率: 99.3892 cm^3
• 极化性: 37.084614 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.38
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2