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

• ChemBase编号: 647116
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: [C@@H]1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C2
• InChI: InChI=1S/C20H28N2O2/c1-13-2-6-16(7-3-13)24-17-8-10-22(11-9-17)20(23)18-14-4-5-15(12-14)19(18)21/h2-3,6-7,14-15,17-19H,4-5,8-12,21H2,1H3/t14-,15+,18-,19+/m1/s1
• InChIKey: RCVNTCWTYMEMTM-OHQAAIJDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8799399
• LogD (pH = 7.4): 0.10266266
• Log P: 2.1022031
• 摩尔折射率: 94.2769 cm^3
• 极化性: 37.258564 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3