methyl[(4-{2-[1-(4-methylbenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 480516
• 分子式: C33H37N3O2
• 平均质量: 507.66578
• 单一同位素质量: 507.28857744
• SMILES: N1(C(=O)c2ccc(cc2)C)C(CCOc2ccc(CN(Cc3c4c(nccc4)ccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C33H37N3O2/c1-25-11-15-27(16-12-25)33(37)36-21-4-3-8-29(36)19-22-38-30-17-13-26(14-18-30)23-35(2)24-28-7-5-10-32-31(28)9-6-20-34-32/h5-7,9-18,20,29H,3-4,8,19,21-24H2,1-2H3
• InChIKey: KSUVYWWDWQLDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(4-methylbenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(4-methylbenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[1-(4-methylbenzoyl)-2-piperidinyl]ethoxy}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): 3.0175724
• LogD (pH = 7.4): 4.609995
• Log P: 6.2223268
• 摩尔折射率: 154.2774 cm^3
• 极化性: 60.69378 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.79
• LOG S: -6.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9