3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-(prop-2-en-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 483429
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C(=O)NCC=C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N3O/c1-2-9-23-20(26)25-12-8-16(14-25)15-6-10-24(11-7-15)13-17-4-3-5-18(21)19(17)22/h2-5,15-16H,1,6-14H2,(H,23,26)
• InChIKey: OPTJJDWJMYMEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-(prop-2-en-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-(prop-2-en-1-yl)pyrrolidine-1-carboxamide
• 别名: N-allyl-3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.427533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.59936297
• LogD (pH = 7.4): 2.3085225
• Log P: 2.793783
• 摩尔折射率: 99.7279 cm^3
• 极化性: 37.61333 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5