N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 349709
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H27N3O/c25-20(23-19-9-10-19)11-8-16-4-3-13-24(14-16)15-18-6-1-5-17-7-2-12-22-21(17)18/h1-2,5-7,12,16,19H,3-4,8-11,13-15H2,(H,23,25)
• InChIKey: VWOMLAXQUSVLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.901296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56439847
• LogD (pH = 7.4): 0.90360975
• Log P: 2.7388299
• 摩尔折射率: 99.9331 cm^3
• 极化性: 40.360775 Å^3
• 极化表面积: 45.23 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: 2.16
• LOG S: -3.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6