N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 641173
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)C(c1nocc1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(18-8-11-24-21-18)22(2)19(23)17-5-3-4-16(13-17)12-15-6-9-20-10-7-15/h3-5,8,11,13-15,20H,6-7,9-10,12H2,1-2H3
• InChIKey: MZJGGTIZXXQHHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67144
• LogD (pH = 7.4): -0.21452992
• Log P: 2.5601265
• 摩尔折射率: 94.9781 cm^3
• 极化性: 36.025986 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5