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

• ChemBase编号: 451680
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCOCC1)NC[C@H]1[C@@H](CN(Cc2ccc(C#C)cc2)CC1)O
• Canonical SMILES: C#Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)CNC(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-16-3-5-17(6-4-16)14-22-8-7-18(19(24)15-22)13-21-20(25)23-9-11-26-12-10-23/h1,3-6,18-19,24H,7-15H2,(H,21,25)/t18-,19+/m0/s1
• InChIKey: OHUPAEJOBFKMJS-RBUKOAKNSA-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}morpholine-4-carboxamide
• IUPAC传统名: N-{[(3S,4S)-1-[(4-ethynylphenyl)methyl]-3-hydroxypiperidin-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[(3S*,4S*)-1-(4-ethynylbenzyl)-3-hydroxypiperidin-4-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.462479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3728127
• LogD (pH = 7.4): -0.607711
• Log P: 0.4180623
• 摩尔折射率: 98.2239 cm^3
• 极化性: 38.72918 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5