N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1-propylpiperidin-4-amine

• ChemBase编号: 593874
• 分子式: C26H45N3O
• 平均质量: 415.655
• 单一同位素质量: 415.35626308
• SMILES: N(C1CCN(CC1)CCC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CCCN1CCC(CC1)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C26H45N3O/c1-5-14-27-17-12-25(13-18-27)29(19-22(2)3)20-23-10-15-28(16-11-23)21-24-8-6-7-9-26(24)30-4/h6-9,22-23,25H,5,10-21H2,1-4H3
• InChIKey: PDWOWYHLIOEECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1-propylpiperidin-4-amine
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1-propylpiperidin-4-amine
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-1-propyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2249827
• LogD (pH = 7.4): -0.7575544
• Log P: 4.394818
• 摩尔折射率: 129.8009 cm^3
• 极化性: 51.015995 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -2.32
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6