methyl[(3-{[1-(naphthalene-1-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 707298
• 分子式: C34H33N3O2
• 平均质量: 515.64472
• 单一同位素质量: 515.25727731
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C34H33N3O2/c1-36(24-27-11-6-16-33-31(27)15-7-19-35-33)23-25-8-4-12-29(22-25)39-28-17-20-37(21-18-28)34(38)32-14-5-10-26-9-2-3-13-30(26)32/h2-16,19,22,28H,17-18,20-21,23-24H2,1H3
• InChIKey: NNQZZLPWXJJBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(naphthalene-1-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(naphthalene-1-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(1-naphthoyl)-4-piperidinyl]oxy}phenyl)-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5864081
• LogD (pH = 7.4): 4.224114
• Log P: 5.7364507
• 摩尔折射率: 156.4408 cm^3
• 极化性: 62.825584 Å^3
• 极化表面积: 45.67 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: 4.81
• LOG S: -6.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7