methyl 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 724535
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(C(=O)OC)cccn1)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H27N3O3/c1-13-11-21(12-14(2)24-13)15-6-9-20(10-7-15)17-16(18(22)23-3)5-4-8-19-17/h4-5,8,13-15H,6-7,9-12H2,1-3H3/t13-,14+
• InChIKey: ZXSLNMXRCPZTMI-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-3-carboxylate
• 别名: methyl 2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3703103
• LogD (pH = 7.4): 1.4313291
• Log P: 2.1030076
• 摩尔折射率: 94.0317 cm^3
• 极化性: 36.01881 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.11
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4