1-[4-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 423122
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1(C(=O)C)CCC(N2CCC(C(N(Cc3ncccc3)CCOC)Cc3ccccc3)CC2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C1CCN(CC1)C(=O)C)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C29H42N4O2/c1-24(34)31-18-13-28(14-19-31)32-16-11-26(12-17-32)29(22-25-8-4-3-5-9-25)33(20-21-35-2)23-27-10-6-7-15-30-27/h3-10,15,26,28-29H,11-14,16-23H2,1-2H3
• InChIKey: DCUYMCDRMSOEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(1'-acetyl-1,4'-bipiperidin-4-yl)-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6404145
• LogD (pH = 7.4): -0.63748455
• Log P: 2.5454752
• 摩尔折射率: 141.9943 cm^3
• 极化性: 55.605247 Å^3
• 极化表面积: 48.91 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: 1.53
• LOG S: -1.54
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9