2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 793193
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(=O)N(Cc2ncccc2)CC2OCCC2)[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H31N3O2/c1-16-7-5-8-17(2)23(16)15-20(24)22(14-19-10-6-12-25-19)13-18-9-3-4-11-21-18/h3-4,9,11,16-17,19H,5-8,10,12-15H2,1-2H3/t16-,17+,19?
• InChIKey: HMZLLZQIJPKLFT-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40446725
• LogD (pH = 7.4): 1.3593669
• Log P: 1.9989401
• 摩尔折射率: 98.8561 cm^3
• 极化性: 39.01918 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6