1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 694117
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-16-19(25-15-21-16)10-11-20(24)23-12-6-9-18(14-23)22(2)13-17-7-4-3-5-8-17/h3-5,7-8,15,18H,6,9-14H2,1-2H3
• InChIKey: WWQZLWBFPAKKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: N-benzyl-N-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22776556
• LogD (pH = 7.4): 1.4647069
• Log P: 2.827257
• 摩尔折射率: 103.1631 cm^3
• 极化性: 39.871094 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6