(1S,2S,3R,4R)-3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine

• ChemBase编号: 620855
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C20H28N2O3/c1-24-15-4-6-16(7-5-15)25-17-8-10-22(11-9-17)20(23)18-13-2-3-14(12-13)19(18)21/h4-7,13-14,17-19H,2-3,8-12,21H2,1H3/t13-,14+,18-,19+/m1/s1
• InChIKey: RNEGKCISGSEEJF-CFGMGRTJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4R)-3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• IUPAC传统名: (1S,2S,3R,4R)-3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• 别名: ((1S*,2S*,3R*,4R*)-3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}bicyclo[2.2.1]hept-2-yl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5510325
• LogD (pH = 7.4): -0.56843
• Log P: 1.4311105
• 摩尔折射率: 95.6989 cm^3
• 极化性: 38.011 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 2.28
• LOG S: -3.66
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4