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

• ChemBase编号: 751166
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: n1c(scc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nccs1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3OS/c1-3-23(17-21-22-10-13-26-21)15-19-7-5-11-24(16-19)12-9-18-6-4-8-20(14-18)25-2/h4,6,8,10,13-14,19H,3,5,7,9,11-12,15-17H2,1-2H3
• InChIKey: XMYIYEDTLRYFED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9541788
• LogD (pH = 7.4): 1.3777366
• Log P: 3.3878365
• 摩尔折射率: 109.8858 cm^3
• 极化性: 42.722366 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 3.37
• LOG S: -2.56
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7