3-[(4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 838468
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H35N3O/c1-29-25-8-2-5-21(17-25)9-10-22-7-4-14-28(20-22)24-11-15-27(16-12-24)19-23-6-3-13-26-18-23/h2-3,5-6,8,13,17-18,22,24H,4,7,9-12,14-16,19-20H2,1H3
• InChIKey: CVUWZTGEVUPHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1'-(3-pyridinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7976605
• LogD (pH = 7.4): 0.75131464
• Log P: 3.8043852
• 摩尔折射率: 120.2687 cm^3
• 极化性: 47.040234 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.37
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6