[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 583907
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N(C/C(=C/c1occc1)/C)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C23H33N3O2/c1-20(16-23-4-3-14-28-23)17-26(18-21-5-9-24-10-6-21)19-22-7-11-25(12-8-22)13-15-27-2/h3-6,9-10,14,16,22H,7-8,11-13,15,17-19H2,1-2H3/b20-16+
• InChIKey: FABIOFQWKMEJSM-CAPFRKAQSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2E)-3-(2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-methyl-N-(4-pyridinylmethyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7252748
• LogD (pH = 7.4): -0.64886606
• Log P: 2.7753983
• 摩尔折射率: 115.3605 cm^3
• 极化性: 44.530537 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.37
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9