N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 647359
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H38FN3O/c1-19(2)28-13-6-8-22(18-28)24(29)26(3)17-20-10-14-27(15-11-20)16-12-21-7-4-5-9-23(21)25/h4-5,7,9,19-20,22H,6,8,10-18H2,1-3H3
• InChIKey: RIPMJQGFORJIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-1-isopropyl-N-methylpiperidine-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-1-isopropyl-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.858751
• LogD (pH = 7.4): 0.029526899
• Log P: 3.4762232
• 摩尔折射率: 118.8521 cm^3
• 极化性: 45.85453 Å^3
• 极化表面积: 26.79 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: 4.08
• LOG S: -2.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6