1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 855682
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(CC2)NCCN2c3c(CCC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCN1CCCc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C27H36N4O2/c32-27(31-18-20-33-21-19-31)23-7-9-25(10-8-23)29-15-11-24(12-16-29)28-13-17-30-14-3-5-22-4-1-2-6-26(22)30/h1-2,4,6-10,24,28H,3,5,11-21H2
• InChIKey: KMVJOMJKLYXORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0025074838
• LogD (pH = 7.4): 0.954185
• Log P: 3.1987617
• 摩尔折射率: 135.0175 cm^3
• 极化性: 50.77212 Å^3
• 极化表面积: 48.05 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: 3.63
• LOG S: -5.22
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6