(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 553593
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21(15-6-3-2-4-7-15)18-16(8-5-10-20-18)19(25)22-11-9-14(13-23)17(24)12-22/h5,8,10,14-15,17,23-24H,2-4,6-7,9,11-13H2,1H3/t14-,17+/m1/s1
• InChIKey: WCADEHNWPQWUMX-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1576433
• LogD (pH = 7.4): 1.2984966
• Log P: 1.3006512
• 摩尔折射率: 98.3342 cm^3
• 极化性: 37.143044 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.11
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4