(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 333602
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: N(C(C1CCN(Cc2cc(cc(c2)OC)OC)CC1)Cc1ccccc1)(Cc1cnccc1)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(Cc2cccnc2)C)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C29H37N3O2/c1-31(21-24-10-7-13-30-20-24)29(18-23-8-5-4-6-9-23)26-11-14-32(15-12-26)22-25-16-27(33-2)19-28(17-25)34-3/h4-10,13,16-17,19-20,26,29H,11-12,14-15,18,21-22H2,1-3H3
• InChIKey: ALYVZYGKBHOZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-N-methyl-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): -1.6290349
• LogD (pH = 7.4): 1.1727573
• Log P: 4.666409
• 摩尔折射率: 139.2897 cm^3
• 极化性: 54.354923 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -3.01
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8