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

• ChemBase编号: 560052
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1n(ccc1)CCCN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(CC1CCCN(C1)CCc1cccc(c1)OC)CCCn1cccn1
• InChI: InChI=1S/C23H36N4O/c1-3-25(14-7-16-27-15-6-12-24-27)19-22-9-5-13-26(20-22)17-11-21-8-4-10-23(18-21)28-2/h4,6,8,10,12,15,18,22H,3,5,7,9,11,13-14,16-17,19-20H2,1-2H3
• InChIKey: CLHLUBHFBMEXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3789861
• LogD (pH = 7.4): -0.2841283
• Log P: 3.2209446
• 摩尔折射率: 128.5956 cm^3
• 极化性: 45.37682 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: 3.77
• LOG S: -2.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9