3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 826953
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: s1c(ccc1C)CN1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N3O2S/c1-18-8-9-23(30-18)17-27-13-10-21(11-14-27)29-22-7-4-5-19(15-22)24(28)26-16-20-6-2-3-12-25-20/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,26,28)
• InChIKey: IMXUSWIIFCNUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-({1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7930354
• LogD (pH = 7.4): 2.5344265
• Log P: 3.788185
• 摩尔折射率: 120.4397 cm^3
• 极化性: 46.22091 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7