[(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 757214
• 分子式: C32H42N4O3
• 平均质量: 530.70088
• 单一同位素质量: 530.32569122
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C32H42N4O3/c1-32(2)22-28(12-19-39-32)31(37)36-16-14-35(15-17-36)18-20-38-29-9-6-25(7-10-29)23-34(3)24-26-8-11-30-27(21-26)5-4-13-33-30/h4-11,13,21,28H,12,14-20,22-24H2,1-3H3
• InChIKey: DIXZQZQPLJWHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-(2-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31888086
• LogD (pH = 7.4): 2.5206814
• Log P: 3.849915
• 摩尔折射率: 155.7459 cm^3
• 极化性: 62.04257 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9