[(2,2-dimethyloxan-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 381544
• 分子式: C28H41N3O
• 平均质量: 435.64464
• 单一同位素质量: 435.32496295
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccnc1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C28H41N3O/c1-23-7-4-5-9-27(23)22-30-14-10-24(11-15-30)19-31(21-26-8-6-13-29-18-26)20-25-12-16-32-28(2,3)17-25/h4-9,13,18,24-25H,10-12,14-17,19-22H2,1-3H3
• InChIKey: FZWZDBITDWLBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3032196
• LogD (pH = 7.4): -0.19550629
• Log P: 4.54121
• 摩尔折射率: 134.7172 cm^3
• 极化性: 52.592045 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.13
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8