(2-methoxyethyl)(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 347653
• 分子式: C30H39N3O2
• 平均质量: 473.64956
• 单一同位素质量: 473.3042275
• SMILES: N(C(C1CCN(Cc2c(OC)cccc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccccc1OC)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H39N3O2/c1-34-20-19-33(23-26-11-8-16-31-22-26)29(21-25-9-4-3-5-10-25)27-14-17-32(18-15-27)24-28-12-6-7-13-30(28)35-2/h3-13,16,22,27,29H,14-15,17-21,23-24H2,1-2H3
• InChIKey: JWBHAWBJNZSFGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6212242
• LogD (pH = 7.4): 1.3030622
• Log P: 4.777105
• 摩尔折射率: 143.87 cm^3
• 极化性: 56.21809 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.05
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10