1-{4-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 398520
• 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(CC2CN(CCc3c(OC)cccc3)CCC2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H37N3O2/c1-19(27)26-15-11-22(12-16-26)24(2)17-20-7-6-13-25(18-20)14-10-21-8-4-5-9-23(21)28-3/h4-5,8-9,20,22H,6-7,10-18H2,1-3H3
• InChIKey: LZVKFWXRTAUGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7484918
• LogD (pH = 7.4): -1.5292915
• Log P: 1.8282965
• 摩尔折射率: 115.7115 cm^3
• 极化性: 45.046425 Å^3

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.36