(3R,4R)-4-hydroxy-1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-3-carboxamide

• ChemBase编号: 728197
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [C@@H]1(C(=O)N(CC#Cc2ccccc2)CCC)CN(CC[C@H]1O)C
• Canonical SMILES: CCCN(C(=O)[C@@H]1CN(C)CC[C@H]1O)CC#Cc1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-3-12-21(13-7-10-16-8-5-4-6-9-16)19(23)17-15-20(2)14-11-18(17)22/h4-6,8-9,17-18,22H,3,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WJBGISSEPNCIGN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-3-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-1-methyl-N-(3-phenyl-2-propyn-1-yl)-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.650061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0664213
• LogD (pH = 7.4): 0.6793392
• Log P: 1.8336395
• 摩尔折射率: 90.8206 cm^3
• 极化性: 35.78925 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6