N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide

• ChemBase编号: 511410
• 分子式: C27H31FN2O2
• 平均质量: 434.5456432
• 单一同位素质量: 434.23695646
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C#Cc1ccccc1
• InChI: InChI=1S/C27H31FN2O2/c28-26-11-5-4-9-24(26)20-29-16-14-23(15-17-29)19-30(21-25-10-6-18-32-25)27(31)13-12-22-7-2-1-3-8-22/h1-5,7-9,11,23,25H,6,10,14-21H2
• InChIKey: BLIXUSAYRZJJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-phenylprop-2-ynamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)-2-propynamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0760288
• LogD (pH = 7.4): 3.8426135
• Log P: 4.5657845
• 摩尔折射率: 123.4167 cm^3
• 极化性: 48.053894 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8