1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 823393
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(CN(CC1)C/C=C/c1ccc(cc1)OC)(C)C)(CN1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-21(2)17-23(11-4-5-19-6-8-20(26-3)9-7-19)12-10-22(21,25)18-24-13-15-27-16-14-24/h4-9,25H,10-18H2,1-3H3/b5-4+
• InChIKey: GCVROJHHDYZZPO-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5066135
• LogD (pH = 7.4): 0.90438366
• Log P: 2.3805344
• 摩尔折射率: 110.8493 cm^3
• 极化性: 43.21322 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6