1-{4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 318381
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(C(=O)C)CCC(N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCN(CC1)C(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H39N3O3/c1-20(28)26-14-10-23(11-15-26)27(16-17-29-2)18-21-8-12-25(13-9-21)19-22-6-4-5-7-24(22)30-3/h4-7,21,23H,8-19H2,1-3H3
• InChIKey: FBAQETKTIDDLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.010059
• LogD (pH = 7.4): -2.57887
• Log P: 1.4511031
• 摩尔折射率: 122.0988 cm^3
• 极化性: 47.646923 Å^3
• 极化表面积: 45.25 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: 1.27
• LOG S: -0.23
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7