({3-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 336185
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)C1CC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)C1CC1
• InChI: InChI=1S/C29H35N3O2/c1-31(21-25-9-5-8-23-10-6-16-30-28(23)25)20-22-7-4-12-27(19-22)34-18-15-26-11-2-3-17-32(26)29(33)24-13-14-24/h4-10,12,16,19,24,26H,2-3,11,13-15,17-18,20-21H2,1H3
• InChIKey: KTCZOWLEOKMGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({3-[2-(1-cyclopropanecarbonylpiperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(cyclopropylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6429816
• LogD (pH = 7.4): 3.362174
• Log P: 4.634527
• 摩尔折射率: 135.9649 cm^3
• 极化性: 54.321205 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9