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

• ChemBase编号: 754221
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)c2cc(OC3CCN(C4CCN(CC4)C)CC3)ccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H35N3O2/c1-25-11-7-20(8-12-25)26-13-9-22(10-14-26)29-23-4-2-3-19(16-23)24(28)27-17-18-5-6-21(27)15-18/h2-4,16,18,20-22H,5-15,17H2,1H3/t18-,21-/m0/s1
• InChIKey: VKCSTLNMQVGDKO-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• 别名: 4-{3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenoxy}-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0106213
• LogD (pH = 7.4): -0.44825318
• Log P: 1.9687524
• 摩尔折射率: 116.8474 cm^3
• 极化性: 45.28205 Å^3
• 极化表面积: 36.02 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: 1.8
• LOG S: -3.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4