N-{[(3S,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 779321
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(C(=O)NC[C@H]2[C@@H](CN(CC2)C/C=C/c2ccc(F)cc2)O)CC1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@H]1CNC(=O)C1CC1
• InChI: InChI=1S/C19H25FN2O2/c20-17-7-3-14(4-8-17)2-1-10-22-11-9-16(18(23)13-22)12-21-19(24)15-5-6-15/h1-4,7-8,15-16,18,23H,5-6,9-13H2,(H,21,24)/b2-1+/t16-,18+/m0/s1
• InChIKey: GKTNPPMVQMHZLD-HKGBUXQTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• 别名: N-({(3S*,4S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-hydroxypiperidin-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.510203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52927524
• LogD (pH = 7.4): 1.2306622
• Log P: 1.9043347
• 摩尔折射率: 93.4412 cm^3
• 极化性: 35.653904 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.2
• LOG S: -2.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6