N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide

• ChemBase编号: 393554
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: C(=O)(C1=CCCC1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN2O/c19-17-10-4-3-8-15(17)12-21-11-5-9-16(13-21)20-18(22)14-6-1-2-7-14/h3-4,6,8,10,16H,1-2,5,7,9,11-13H2,(H,20,22)
• InChIKey: RTDGLECAEOTOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}cyclopent-1-ene-1-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047892
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2978069
• LogD (pH = 7.4): 2.8246562
• Log P: 3.064093
• 摩尔折射率: 86.899 cm^3
• 极化性: 33.108803 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.69
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4