N-ethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 410976
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H29N3O2/c1-3-15-28-22-9-5-7-20(16-22)23(27)26-14-6-8-21(18-26)25(4-2)17-19-10-12-24-13-11-19/h3,5,7,9-13,16,21H,1,4,6,8,14-15,17-18H2,2H3
• InChIKey: XIHBAYAQRJUHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[3-(allyloxy)benzoyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30527267
• LogD (pH = 7.4): 2.054992
• Log P: 3.1926346
• 摩尔折射率: 112.9903 cm^3
• 极化性: 43.348328 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7