1-{4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 364594
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C(=O)C)CCC(N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H38N4O/c1-22-6-3-4-8-26(22)21-29-14-9-24(10-15-29)19-31(20-25-7-5-13-28-18-25)27-11-16-30(17-12-27)23(2)32/h3-8,13,18,24,27H,9-12,14-17,19-21H2,1-2H3
• InChIKey: VTFFJIRQGFOHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1310277
• LogD (pH = 7.4): -1.731686
• Log P: 2.675972
• 摩尔折射率: 132.089 cm^3
• 极化性: 51.24041 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7