1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 329192
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C(=O)CN2CCCCC2)CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CN1CCCCC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H38N4O/c1-29(21-24-11-8-14-28-20-24)26(19-23-9-4-2-5-10-23)25-12-17-31(18-13-25)27(32)22-30-15-6-3-7-16-30/h2,4-5,8-11,14,20,25-26H,3,6-7,12-13,15-19,21-22H2,1H3
• InChIKey: PTIZACPIOLSPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(piperidin-1-yl)ethanone
• 别名: N-methyl-2-phenyl-1-[1-(1-piperidinylacetyl)-4-piperidinyl]-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5713623
• LogD (pH = 7.4): 0.46017048
• Log P: 3.2260373
• 摩尔折射率: 131.5929 cm^3
• 极化性: 51.243088 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.4
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8