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

• ChemBase编号: 754883
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(C2CCN(CC2)C)CCOC)CC1
• Canonical SMILES: COCCN(C1CCN(CC1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H39N3O2/c1-24-12-10-22(11-13-24)26(16-17-27-2)18-20-8-14-25(15-9-20)19-21-6-4-5-7-23(21)28-3/h4-7,20,22H,8-19H2,1-3H3
• InChIKey: VGBNGNITYAUPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.8431168
• LogD (pH = 7.4): -2.2785025
• Log P: 2.2242088
• 摩尔折射率: 117.8276 cm^3
• 极化性: 46.14214 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -0.51
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7