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

• ChemBase编号: 563974
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)C)CCC(N(CC2CCN(CCc3c(OC)cccc3)CC2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H37N3O2/c1-19(27)26-16-11-22(12-17-26)24(2)18-20-8-13-25(14-9-20)15-10-21-6-4-5-7-23(21)28-3/h4-7,20,22H,8-18H2,1-3H3
• InChIKey: KIBJOVDRVOZDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9447637
• LogD (pH = 7.4): -2.8692012
• Log P: 1.7867398
• 摩尔折射率: 115.8103 cm^3
• 极化性: 45.046425 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: 1.37
• LOG S: -1.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6