3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 700156
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H29N3O2/c24-20(7-11-23-14-16-3-4-18(23)12-16)22-9-5-19(6-10-22)25-15-17-2-1-8-21-13-17/h1-2,8,13,16,18-19H,3-7,9-12,14-15H2/t16-,18+/m1/s1
• InChIKey: LYOXEJNQMMDRBW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: (1S*,4R*)-2-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-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): -2.6661596
• LogD (pH = 7.4): -1.4556019
• Log P: 0.81513494
• 摩尔折射率: 97.8711 cm^3
• 极化性: 38.28806 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: 1.74
• LOG S: -1.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6