(1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 445795
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)Cl)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H24ClN3O2/c19-13-1-5-16(6-2-13)24-18(7-9-20-10-8-18)17(23)22-11-14-3-4-15(12-22)21-14/h1-2,5-6,14-15,20-21H,3-4,7-12H2/t14-,15+
• InChIKey: GRWOJYKBKGNBSS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.994665
• LogD (pH = 7.4): -3.1337428
• Log P: 1.3993206
• 摩尔折射率: 92.8592 cm^3
• 极化性: 37.046654 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.49
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3