(1s,4s)-4-[2-(4-phenylpiperidin-1-yl)acetamido]cyclohexane-1-carboxylic acid

• ChemBase编号: 728263
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N[C@@H]1CC[C@H](C(=O)O)CC1)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c23-19(21-18-8-6-17(7-9-18)20(24)25)14-22-12-10-16(11-13-22)15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,21,23)(H,24,25)/t17-,18+
• InChIKey: MCJNHRHKIHLSKW-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[2-(4-phenylpiperidin-1-yl)acetamido]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-[2-(4-phenylpiperidin-1-yl)acetamido]cyclohexane-1-carboxylic acid
• 别名: cis-4-{[(4-phenyl-1-piperidinyl)acetyl]amino}cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9043295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32529226
• LogD (pH = 7.4): -0.4705703
• Log P: -0.32451037
• 摩尔折射率: 96.8313 cm^3
• 极化性: 37.822155 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5