[(1-cyclopentylpiperidin-4-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 585635
• 分子式: C24H32FN3
• 平均质量: 381.5293832
• 单一同位素质量: 381.25802626
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(F)ccc2)CC1)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32FN3/c25-23-7-3-5-21(15-23)18-27(19-22-6-4-12-26-16-22)17-20-10-13-28(14-11-20)24-8-1-2-9-24/h3-7,12,15-16,20,24H,1-2,8-11,13-14,17-19H2
• InChIKey: SOKIKSOCBPOEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-fluorobenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7737741
• LogD (pH = 7.4): 0.73747
• Log P: 4.406254
• 摩尔折射率: 113.9551 cm^3
• 极化性: 44.217636 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7