N-[(1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 699648
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CNC(=O)C)CC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O3/c1-16(27)24-14-18-8-10-25(11-9-18)22(29)19-5-6-21(28)26(15-19)12-7-17-3-2-4-20(23)13-17/h2-4,13,18-19H,5-12,14-15H2,1H3,(H,24,27)
• InChIKey: DMAUCBGWQUUQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperidin-4-yl)methyl]acetamide
• 别名: N-{[1-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.8665495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7541576
• LogD (pH = 7.4): 0.7541583
• Log P: 0.7541583
• 摩尔折射率: 108.6847 cm^3
• 极化性: 41.660347 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.51
• LOG S: -2.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6