1-{[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 495873
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C18H23N3O2S/c1-20(11-15-10-14-4-2-3-5-16(14)24-15)17(22)12-21-8-6-13(7-9-21)18(19)23/h2-5,10,13H,6-9,11-12H2,1H3,(H2,19,23)
• InChIKey: XLNBJLCGIXIINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(1-benzothiophen-2-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[(1-benzothien-2-ylmethyl)(methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.22639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44700363
• LogD (pH = 7.4): 1.0732893
• Log P: 1.3076676
• 摩尔折射率: 95.6292 cm^3
• 极化性: 38.118767 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: 2.21
• LOG S: -3.61
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5