3-(1-methylpiperidin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

• ChemBase编号: 369960
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H29N3OS/c1-21-13-5-4-6-14(21)9-10-17(22)19-12-11-18-20-15-7-2-3-8-16(15)23-18/h14H,2-13H2,1H3,(H,19,22)
• InChIKey: HDBAAMROJYMRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.792781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71575475
• LogD (pH = 7.4): 0.5621971
• Log P: 2.672748
• 摩尔折射率: 94.9021 cm^3
• 极化性: 36.840286 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.19
• LOG S: -4.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6