3-(1,3-benzothiazol-2-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 509269
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H28N4OS/c1-2-26(16-18-11-13-24-14-12-18)19-6-5-15-27(17-19)23(28)10-9-22-25-20-7-3-4-8-21(20)29-22/h3-4,7-8,11-14,19H,2,5-6,9-10,15-17H2,1H3
• InChIKey: RPFQVYUANQFDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1617882
• LogD (pH = 7.4): 1.9115278
• Log P: 3.0496264
• 摩尔折射率: 116.5129 cm^3
• 极化性: 46.589073 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.16
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6