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

• ChemBase编号: 461127
• 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(CCc3ccc(cc3)OC)CC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H37N3O2/c1-19(27)26-16-11-22(12-17-26)24(2)18-21-9-14-25(15-10-21)13-8-20-4-6-23(28-3)7-5-20/h4-7,21-22H,8-18H2,1-3H3
• InChIKey: AOXUKNMXIHANMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-({1-[2-(4-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): -5.033021
• LogD (pH = 7.4): -3.0909672
• Log P: 1.7867398
• 摩尔折射率: 115.8103 cm^3
• 极化性: 45.044884 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: -1.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6