(1R,3S)-3-[4-(3-chlorophenoxy)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 763099
• 分子式: C18H22ClNO4
• 平均质量: 351.82458
• 单一同位素质量: 351.12373587
• SMILES: C(=O)(N1CCC(Oc2cc(Cl)ccc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClNO4/c19-14-2-1-3-16(11-14)24-15-6-8-20(9-7-15)17(21)12-4-5-13(10-12)18(22)23/h1-3,11-13,15H,4-10H2,(H,22,23)/t12-,13+/m0/s1
• InChIKey: WAILATKUYJJOJC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(3-chlorophenoxy)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[4-(3-chlorophenoxy)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[4-(3-chlorophenoxy)piperidin-1-yl]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.334823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3729662
• LogD (pH = 7.4): -0.37237725
• Log P: 2.5649977
• 摩尔折射率: 89.8894 cm^3
• 极化性: 35.29551 Å^3
• 极化表面积: 66.84 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: 2.93
• LOG S: -4.27
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4