1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 426681
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C#Cc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O/c1-24(18-16-21-11-6-3-7-12-21)22-13-8-17-25(19-22)23(26)15-14-20-9-4-2-5-10-20/h2-7,9-12,22H,8,13,16-19H2,1H3
• InChIKey: NLIVDXPYBQRZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: N-methyl-N-(2-phenylethyl)-1-(3-phenyl-2-propynoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1019464
• LogD (pH = 7.4): 2.7069857
• Log P: 4.2899566
• 摩尔折射率: 104.6618 cm^3
• 极化性: 41.04275 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.66
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6