1-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 603866
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c1-14(22)19(15-5-3-2-4-6-15)7-9-21(10-8-19)13-18-16-11-20-12-17(16)18/h2-6,16-18,20H,7-13H2,1H3/t16-,17+,18+
• InChIKey: LHWDGINBRJZPQY-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.52194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6713905
• LogD (pH = 7.4): -2.9320307
• Log P: 1.7641653
• 摩尔折射率: 89.4305 cm^3
• 极化性: 35.226562 Å^3
• 极化表面积: 32.34 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4