5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 595173
• 分子式: C22H29ClN2O2S
• 平均质量: 420.99586
• 单一同位素质量: 420.16382686
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)sc(cc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(s1)Cl)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H29ClN2O2S/c1-3-25(22(26)20-9-10-21(23)28-20)16-18-7-5-12-24(15-18)13-11-17-6-4-8-19(14-17)27-2/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: YBEZNYVKMCJAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5949776
• LogD (pH = 7.4): 3.2628624
• Log P: 4.695395
• 摩尔折射率: 116.5341 cm^3
• 极化性: 45.008602 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.19
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6