(1S,4S)-2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 627202
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2c(OC3CCN(Cc4ccncc4)CC3)ccc(c2)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H31N3O2/c1-18-2-5-24(23(14-18)25(29)28-17-20-3-4-21(28)15-20)30-22-8-12-27(13-9-22)16-19-6-10-26-11-7-19/h2,5-7,10-11,14,20-22H,3-4,8-9,12-13,15-17H2,1H3/t20-,21-/m0/s1
• InChIKey: MTFDQRYUPINGTI-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51968473
• LogD (pH = 7.4): 2.2821307
• Log P: 2.9621682
• 摩尔折射率: 118.8932 cm^3
• 极化性: 45.73445 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5