(1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine

• ChemBase编号: 848474
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(N1CCC(CC1)(OCc1ccccc1)CC=C)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: C=CCC1(CCN(CC1)C(=O)[C@H]1CC[C@H](C1)N)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-2-10-21(25-16-17-6-4-3-5-7-17)11-13-23(14-12-21)20(24)18-8-9-19(22)15-18/h2-7,18-19H,1,8-16,22H2/t18-,19+/m0/s1
• InChIKey: RMAVZWMVLOZRHT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[4-(benzyloxy)-4-(prop-2-en-1-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[4-allyl-4-(benzyloxy)-1-piperidinyl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8027754
• LogD (pH = 7.4): -0.39849758
• Log P: 2.221736
• 摩尔折射率: 101.0829 cm^3
• 极化性: 39.684532 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6