N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 523181
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: C(=O)(NCC1CN(CCCC2CCCC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C21H31FN2O/c22-20-11-9-19(10-12-20)21(25)23-15-18-8-4-14-24(16-18)13-3-7-17-5-1-2-6-17/h9-12,17-18H,1-8,13-16H2,(H,23,25)
• InChIKey: AYJQCQCOPGDUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-{[1-(3-cyclopentylpropyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8130833
• LogD (pH = 7.4): 2.0923061
• Log P: 4.2001257
• 摩尔折射率: 100.8428 cm^3
• 极化性: 38.658535 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.28
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7