N-[1-(3-chlorophenyl)cyclopropyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 606162
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: C1(NC(=O)C(N2CCCC2)c2cnccc2)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1(CC1)NC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H22ClN3O/c21-17-7-3-6-16(13-17)20(8-9-20)23-19(25)18(24-11-1-2-12-24)15-5-4-10-22-14-15/h3-7,10,13-14,18H,1-2,8-9,11-12H2,(H,23,25)
• InChIKey: QPGVXXAAITZDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-chlorophenyl)cyclopropyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3-chlorophenyl)cyclopropyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[1-(3-chlorophenyl)cyclopropyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.454828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1732949
• LogD (pH = 7.4): 2.6932516
• Log P: 2.9272916
• 摩尔折射率: 99.0518 cm^3
• 极化性: 38.726948 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.73
• LOG S: -2.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5