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

• ChemBase编号: 565511
• 分子式: C20H28ClFN2O2
• 平均质量: 382.8999232
• 单一同位素质量: 382.18233405
• SMILES: c1(c(cc(cc1)F)Cl)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H28ClFN2O2/c21-19-12-17(22)5-4-16(19)14-24-9-7-15(8-10-24)3-6-20(25)23-13-18-2-1-11-26-18/h4-5,12,15,18H,1-3,6-11,13-14H2,(H,23,25)
• InChIKey: XZIOXISSXNEPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9877037
• LogD (pH = 7.4): 2.7027419
• Log P: 3.2029924
• 摩尔折射率: 102.1535 cm^3
• 极化性: 39.634434 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.62
• LOG S: -4.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7