({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine

• ChemBase编号: 638897
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2OCCC2)C/C=C/c2occc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(CC1CCCO1)C/C=C/c1ccco1
• InChI: InChI=1S/C25H33FN2O2/c26-25-10-2-1-6-22(25)19-27-14-11-21(12-15-27)18-28(20-24-9-5-17-30-24)13-3-7-23-8-4-16-29-23/h1-4,6-8,10,16,21,24H,5,9,11-15,17-20H2/b7-3+
• InChIKey: KISVYENXEMDNNA-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(furan-2-yl)prop-2-en-1-yl](oxolan-2-ylmethyl)amine
• 别名: (2E)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(2-furyl)-N-(tetrahydro-2-furanylmethyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5724069
• LogD (pH = 7.4): 1.770906
• Log P: 4.357976
• 摩尔折射率: 120.663 cm^3
• 极化性: 46.17921 Å^3
• 极化表面积: 28.85 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: 4.94
• LOG S: -3.89
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 9