N-methyl-1-(1,2-oxazol-3-ylmethyl)-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 570214
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(cco1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nocc1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-20(12-9-16-6-3-2-4-7-16)18-8-5-11-21(15-18)14-17-10-13-22-19-17/h2-4,6-7,10,13,18H,5,8-9,11-12,14-15H2,1H3
• InChIKey: JNZUVHJWKMZQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1,2-oxazol-3-ylmethyl)-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-(1,2-oxazol-3-ylmethyl)-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(3-isoxazolylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5666613
• LogD (pH = 7.4): 0.6437242
• Log P: 2.8580031
• 摩尔折射率: 90.1184 cm^3
• 极化性: 34.733406 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.26
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6