N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 360577
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C28H40N4O/c33-28(27-15-14-24-10-2-5-13-26(24)29-27)32(20-19-30-16-6-1-7-17-30)22-23-9-8-18-31(21-23)25-11-3-4-12-25/h2,5,10,13-15,23,25H,1,3-4,6-9,11-12,16-22H2
• InChIKey: UBBKVHAOCAJQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4320769
• LogD (pH = 7.4): 1.4544175
• Log P: 4.5674195
• 摩尔折射率: 135.2237 cm^3
• 极化性: 53.851944 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -2.78
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7