ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 612125
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: c1(c(n(nc1)CCC)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C25H40N4O/c1-5-13-29-21(3)24(17-26-29)20-27(6-2)18-23-10-8-14-28(19-23)15-12-22-9-7-11-25(16-22)30-4/h7,9,11,16-17,23H,5-6,8,10,12-15,18-20H2,1-4H3
• InChIKey: RKUVYMPYKSXAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1488862
• LogD (pH = 7.4): 1.6243315
• Log P: 4.162629
• 摩尔折射率: 138.6761 cm^3
• 极化性: 48.982178 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.5
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7