2-[3-(dimethylamino)pyrrolidin-1-yl]-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 552363
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(=O)CN2CC(CC2)N(C)C)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CN(C1CCN(C1)CC(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O/c1-22(2)19-9-10-23(14-19)15-20(25)24-11-7-17(8-12-24)13-16-3-5-18(21)6-4-16/h3-6,17,19H,7-15H2,1-2H3
• InChIKey: QKUJPOKAIRREQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}ethanone
• 别名: 1-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1808604
• LogD (pH = 7.4): 0.34248614
• Log P: 2.1338685
• 摩尔折射率: 99.877 cm^3
• 极化性: 38.48676 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5