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

• ChemBase编号: 861148
• 分子式: C21H29FN2S
• 平均质量: 360.5317632
• 单一同位素质量: 360.20354816
• SMILES: c1(cscc1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cscc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H29FN2S/c1-2-23(16-20-9-12-25-17-20)14-19-6-4-10-24(15-19)11-8-18-5-3-7-21(22)13-18/h3,5,7,9,12-13,17,19H,2,4,6,8,10-11,14-16H2,1H3
• InChIKey: SUWSUGLRDCFDDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.57706463
• LogD (pH = 7.4): 2.1201239
• Log P: 4.7366924
• 摩尔折射率: 106.2094 cm^3
• 极化性: 40.72371 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.46
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7