N-[2-(pyridin-3-yloxy)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 543073
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(C(=O)NCC(Oc2cnccc2)C)(N2CCCC2)CCCC1
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-15(23-16-7-6-10-19-14-16)13-20-17(22)18(8-2-3-9-18)21-11-4-5-12-21/h6-7,10,14-15H,2-5,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: VEVHFCUHBHPKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(pyridin-3-yloxy)propyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.165205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1869475
• LogD (pH = 7.4): 0.5808518
• Log P: 1.916485
• 摩尔折射率: 89.5997 cm^3
• 极化性: 35.32433 Å^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.01