3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide

• ChemBase编号: 766684
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H29N3OS/c1-14(2)11-18(23)20-12-15-7-9-22(10-8-15)13-19-21-16-5-3-4-6-17(16)24-19/h11,15H,3-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: OLJUGDMCMPDDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide
• IUPAC传统名: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide
• 别名: 3-methyl-N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 15.498949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9055528
• LogD (pH = 7.4): 2.57626
• Log P: 2.9821258
• 摩尔折射率: 100.3794 cm^3
• 极化性: 38.437923 Å^3
• 极化表面积: 45.23 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: 3.97
• LOG S: -5.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5