[(1-cyclopentylpiperidin-4-yl)methyl][(2,4-difluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 667646
• 分子式: C23H34F2N2O
• 平均质量: 392.5256664
• 单一同位素质量: 392.26392016
• SMILES: N1(CCC(CN(Cc2c(cc(cc2)F)F)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34F2N2O/c24-20-8-7-19(23(25)14-20)16-26(17-22-6-3-13-28-22)15-18-9-11-27(12-10-18)21-4-1-2-5-21/h7-8,14,18,21-22H,1-6,9-13,15-17H2
• InChIKey: CZEAHMRCTYLJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-difluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-difluorophenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,4-difluorobenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.415283
• LogD (pH = 7.4): 1.0818537
• Log P: 4.4607444
• 摩尔折射率: 109.9705 cm^3
• 极化性: 42.49804 Å^3
• 极化表面积: 15.71 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: 4.83
• LOG S: -3.45
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7