1-(carbamoylmethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 544213
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C18H22ClN3O2S/c1-21(10-15-17(19)13-4-2-3-5-14(13)25-15)18(24)12-6-8-22(9-7-12)11-16(20)23/h2-5,12H,6-11H2,1H3,(H2,20,23)
• InChIKey: BQHSAEXDNJMSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.98598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18094483
• LogD (pH = 7.4): 1.6874906
• Log P: 1.9117123
• 摩尔折射率: 100.434 cm^3
• 极化性: 40.02132 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.59
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5