3-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 408056
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H24N2OS/c1-13-16(15-6-2-3-7-17(15)22-13)12-20-10-4-5-14(11-20)8-9-18(19)21/h2-3,6-7,14H,4-5,8-12H2,1H3,(H2,19,21)
• InChIKey: MZPVUHWHWIWDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[(2-methyl-1-benzothien-3-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.525053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.007945811
• LogD (pH = 7.4): 1.1404525
• Log P: 3.41382
• 摩尔折射率: 92.3003 cm^3
• 极化性: 36.845684 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.97
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5