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

• ChemBase编号: 459812
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C26H35N3O2/c1-3-22-6-4-5-15-29(22)26(30)24-18-20(2)7-8-25(24)31-23-11-16-28(17-12-23)19-21-9-13-27-14-10-21/h7-10,13-14,18,22-23H,3-6,11-12,15-17,19H2,1-2H3
• InChIKey: XQFSULJPDRRKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(2-ethylpiperidine-1-carbonyl)-4-methylphenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[2-(2-ethylpiperidine-1-carbonyl)-4-methylphenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 4-[(4-{2-[(2-ethyl-1-piperidinyl)carbonyl]-4-methylphenoxy}-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): 1.5075678
• LogD (pH = 7.4): 3.2700148
• Log P: 3.9500587
• 摩尔折射率: 125.4258 cm^3
• 极化性: 48.309628 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: 3.92
• LOG S: -4.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5