N-{[(3S,4S)-1-[(4-ethynylphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 521882
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(C(=O)NC[C@H]2[C@@H](CN(Cc3ccc(C#C)cc3)CC2)O)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)CNC(=O)C1CC1
• InChI: InChI=1S/C19H24N2O2/c1-2-14-3-5-15(6-4-14)12-21-10-9-17(18(22)13-21)11-20-19(23)16-7-8-16/h1,3-6,16-18,22H,7-13H2,(H,20,23)/t17-,18+/m0/s1
• InChIKey: ZQBFSKDOZBKQHT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-[(4-ethynylphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(4-ethynylphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[(3S*,4S*)-1-(4-ethynylbenzyl)-3-hydroxypiperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.511372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4883231
• LogD (pH = 7.4): 0.27677858
• Log P: 1.3025523
• 摩尔折射率: 88.0785 cm^3
• 极化性: 35.053974 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6