(1S,4S)-2-{4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 610561
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C2(Oc3cnc(cc3)C)CCNCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H25N3O2/c1-13-2-5-16(11-20-13)23-18(6-8-19-9-7-18)17(22)21-12-14-3-4-15(21)10-14/h2,5,11,14-15,19H,3-4,6-10,12H2,1H3/t14-,15-/m0/s1
• InChIKey: VFDMIQFUOAJWKV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({4-[(6-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.3

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8645365
• LogD (pH = 7.4): -1.6584659
• Log P: 0.5211436
• 摩尔折射率: 87.4044 cm^3
• 极化性: 34.520596 Å^3
• 极化表面积: 54.46 Å^2