(2E)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(furan-2-yl)prop-2-enamide

• ChemBase编号: 622061
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)/C=C/c1occc1
• Canonical SMILES: CN(CCN(C(=O)/C=C/c1ccco1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H32FN3O2/c1-26(2)14-15-28(24(29)12-11-22-9-6-16-30-22)18-20-7-5-13-27(17-20)19-21-8-3-4-10-23(21)25/h3-4,6,8-12,16,20H,5,7,13-15,17-19H2,1-2H3/b12-11+
• InChIKey: BVOGBQUZTUVJLX-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(furan-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(furan-2-yl)prop-2-enamide
• 别名: (2E)-N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(2-furyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1481657
• LogD (pH = 7.4): 1.3783672
• Log P: 3.2515256
• 摩尔折射率: 120.0848 cm^3
• 极化性: 45.58197 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.64
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8