(1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 548436
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-20(18-6-7-19(14-18)21(25)26)22-11-8-16-9-12-23(13-10-16)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H,22,24)(H,25,26)/t18-,19+/m0/s1
• InChIKey: XOHANDUFZRYKHN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({[2-(1-benzylpiperidin-4-yl)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.966439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.076805286
• LogD (pH = 7.4): -0.070423126
• Log P: -0.068271555
• 摩尔折射率: 101.7634 cm^3
• 极化性: 39.736813 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7