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

• ChemBase编号: 614582
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(C(=O)C)CCC(N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H41N3O2/c1-21-6-3-4-7-24(21)19-27-13-9-23(10-14-27)18-29(20-26-8-5-17-31-26)25-11-15-28(16-12-25)22(2)30/h3-4,6-7,23,25-26H,5,8-20H2,1-2H3
• InChIKey: DDCKQYKQPOVFFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2639804
• LogD (pH = 7.4): -2.2690868
• Log P: 2.5877604
• 摩尔折射率: 127.888 cm^3
• 极化性: 49.858803 Å^3
• 极化表面积: 36.02 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: 2.36
• LOG S: -1.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7