(2R,6S)-4-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 744112
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H29N3O3/c1-4-24-18-17(6-5-9-20-18)19(23)21-10-7-16(8-11-21)22-12-14(2)25-15(3)13-22/h5-6,9,14-16H,4,7-8,10-13H2,1-3H3/t14-,15+
• InChIKey: GLUARHWOAXJHKH-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(2-ethoxypyridine-3-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(2-ethoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9208982
• LogD (pH = 7.4): 0.8356122
• Log P: 1.4886158
• 摩尔折射率: 97.6614 cm^3
• 极化性: 37.655403 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: 1.68
• LOG S: -3.17
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4