N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 417044
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-17-9-7-15(8-10-17)19(25)22-11-12-23-20(26)16-4-3-13-24(14-16)18-5-1-2-6-18/h7-10,16,18H,1-6,11-14H2,(H,22,25)(H,23,26)
• InChIKey: OUHARNZDWVPPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 1-cyclopentyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.554807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2639196
• LogD (pH = 7.4): -0.49248388
• Log P: 2.209362
• 摩尔折射率: 99.6286 cm^3
• 极化性: 38.052296 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6