N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 712935
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)C2CCNCC2)CC1)C)F)C
• Canonical SMILES: O=C(C1CCNCC1)NCC1CCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C20H30FN3O/c1-14-3-4-18(15(2)19(14)21)13-24-10-7-16(12-24)11-23-20(25)17-5-8-22-9-6-17/h3-4,16-17,22H,5-13H2,1-2H3,(H,23,25)
• InChIKey: RCLKHMQQDVKDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)piperidine-4-carboxamide
• 别名: N-{[1-(3-fluoro-2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.28181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.922907
• LogD (pH = 7.4): -1.6131775
• Log P: 2.2753785
• 摩尔折射率: 100.2749 cm^3
• 极化性: 38.409767 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.99
• LOG S: -3.43
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5