(1S,4S)-2-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 455292
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)c4cnccc4)CC3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)Oc1ccccc1C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H27N3O3/c28-23(18-4-3-11-25-15-18)26-12-9-20(10-13-26)30-22-6-2-1-5-21(22)24(29)27-16-17-7-8-19(27)14-17/h1-6,11,15,17,19-20H,7-10,12-14,16H2/t17-,19-/m0/s1
• InChIKey: BMWOVJPYLUTGCC-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{[1-(3-pyridinylcarbonyl)-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): 1.8003969
• LogD (pH = 7.4): 1.8052799
• Log P: 1.8053426
• 摩尔折射率: 114.1811 cm^3
• 极化性: 43.445225 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4