2-({4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 724585
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H33N3O2/c1-2-22-8-4-6-16-28(22)25(29)20-9-11-23(12-10-20)30-24-13-17-27(18-14-24)19-21-7-3-5-15-26-21/h3,5,7,9-12,15,22,24H,2,4,6,8,13-14,16-19H2,1H3
• InChIKey: YCKHJKNASFVRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(2-ethylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-[(4-{4-[(2-ethyl-1-piperidinyl)carbonyl]phenoxy}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8564779
• LogD (pH = 7.4): 3.3211699
• Log P: 3.5181093
• 摩尔折射率: 119.8624 cm^3
• 极化性: 46.54288 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5