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

• ChemBase编号: 615465
• 分子式: C20H29FN4
• 平均质量: 344.4694632
• 单一同位素质量: 344.23762517
• SMILES: n1c(cc[nH]1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1n[nH]cc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H29FN4/c1-2-24(16-20-8-10-22-23-20)14-18-6-4-11-25(15-18)12-9-17-5-3-7-19(21)13-17/h3,5,7-8,10,13,18H,2,4,6,9,11-12,14-16H2,1H3,(H,22,23)
• InChIKey: IHGAUWAHILOEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1558534
• LogD (pH = 7.4): 1.4762731
• Log P: 3.3419063
• 摩尔折射率: 102.2688 cm^3
• 极化性: 38.882465 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7