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

• ChemBase编号: 415622
• 分子式: C22H32N2OS
• 平均质量: 372.56728
• 单一同位素质量: 372.22353465
• SMILES: c1(cscc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cscc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N2OS/c1-3-23(17-21-10-13-26-18-21)15-20-7-5-11-24(16-20)12-9-19-6-4-8-22(14-19)25-2/h4,6,8,10,13-14,18,20H,3,5,7,9,11-12,15-17H2,1-2H3
• InChIKey: GKDRDQFBAIXGIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0649822
• LogD (pH = 7.4): 1.6372048
• Log P: 4.4363194
• 摩尔折射率: 112.4562 cm^3
• 极化性: 43.60959 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.85
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7