N-cyclopropyl-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 670656
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: s1c(ccc1C)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H26N2OS/c1-13-4-8-16(21-13)12-19-10-2-3-14(11-19)5-9-17(20)18-15-6-7-15/h4,8,14-15H,2-3,5-7,9-12H2,1H3,(H,18,20)
• InChIKey: ITPLIPLIILAKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.771627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1590039
• LogD (pH = 7.4): 1.3151761
• Log P: 3.1399174
• 摩尔折射率: 87.958 cm^3
• 极化性: 34.11282 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6