N-methyl-3-(piperidin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]benzamide

• ChemBase编号: 385916
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(C(c1scnc1)C)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)C(c1cncs1)C
• InChI: InChI=1S/C19H25N3OS/c1-14(18-12-21-13-24-18)22(2)19(23)17-5-3-4-16(11-17)10-15-6-8-20-9-7-15/h3-5,11-15,20H,6-10H2,1-2H3
• InChIKey: DFEMZMPXGHMQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-(piperidin-4-ylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]benzamide
• 别名: N-methyl-3-(4-piperidinylmethyl)-N-[1-(1,3-thiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4784806
• LogD (pH = 7.4): -0.02150506
• Log P: 2.7531521
• 摩尔折射率: 98.9757 cm^3
• 极化性: 37.819084 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: 1.49
• LOG S: -2.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5