N-[3-(4-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 847556
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H34N4O/c31-26(21-10-11-21)28-23-7-3-8-24(19-23)29-16-12-22(13-17-29)27-14-18-30-15-4-6-20-5-1-2-9-25(20)30/h1-3,5,7-9,19,21-22,27H,4,6,10-18H2,(H,28,31)
• InChIKey: GWKPUHRKNOFFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-[3-(4-{[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9381609
• LogD (pH = 7.4): 1.8921698
• Log P: 4.1367764
• 摩尔折射率: 129.3334 cm^3
• 极化性: 48.45911 Å^3
• 极化表面积: 47.61 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: 2
• 质子供体: 2
• Log P: 4.06
• LOG S: -6.22
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7