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

• ChemBase编号: 746282
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c(cc[nH]1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1n[nH]cc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H32N4O/c1-3-24(17-20-9-11-22-23-20)15-19-7-5-12-25(16-19)13-10-18-6-4-8-21(14-18)26-2/h4,6,8-9,11,14,19H,3,5,7,10,12-13,15-17H2,1-2H3,(H,22,23)
• InChIKey: IXAOQYNSCRIYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5597167
• LogD (pH = 7.4): 0.9334395
• Log P: 3.041533
• 摩尔折射率: 108.5156 cm^3
• 极化性: 41.7663 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.29
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7