3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide

• ChemBase编号: 657865
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(N1CCC(CC1)OCC)[C@@H]1C[C@H](NC(=O)c2cc(C#N)cc(c2)F)CC1
• Canonical SMILES: CCOC1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C21H26FN3O3/c1-2-28-19-5-7-25(8-6-19)21(27)15-3-4-18(12-15)24-20(26)16-9-14(13-23)10-17(22)11-16/h9-11,15,18-19H,2-8,12H2,1H3,(H,24,26)/t15-,18+/m0/s1
• InChIKey: SMDSZMWOVFNXQW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide
• IUPAC传统名: 3-cyano-N-[(1R,3S)-3-(4-ethoxypiperidine-1-carbonyl)cyclopentyl]-5-fluorobenzamide
• 别名: 3-cyano-N-{(1R*,3S*)-3-[(4-ethoxy-1-piperidinyl)carbonyl]cyclopentyl}-5-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.904799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5822093
• LogD (pH = 7.4): 1.5822101
• Log P: 1.5822103
• 摩尔折射率: 103.4639 cm^3
• 极化性: 39.096077 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.54
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5