[(6-chloroquinolin-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 404440
• 分子式: C27H33ClN4
• 平均质量: 449.03072
• 单一同位素质量: 448.23937476
• SMILES: N1(CCC(CN(Cc2nc3c(cc(cc3)Cl)cc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H33ClN4/c28-24-8-10-27-23(16-24)7-9-25(30-27)20-31(19-22-4-3-13-29-17-22)18-21-11-14-32(15-12-21)26-5-1-2-6-26/h3-4,7-10,13,16-17,21,26H,1-2,5-6,11-12,14-15,18-20H2
• InChIKey: OTLWHEZBNCJGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloroquinolin-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(6-chloroquinolin-2-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(6-chloro-2-quinolinyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37228745
• LogD (pH = 7.4): 2.0143247
• Log P: 5.1067233
• 摩尔折射率: 131.9426 cm^3
• 极化性: 53.086014 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7