1-(4-{4-[(naphthalen-1-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 396082
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c5c(ccc4)cccc5)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C28H33N3O2/c32-26-8-4-16-31(20-26)28(33)22-10-12-25(13-11-22)30-17-14-24(15-18-30)29-19-23-7-3-6-21-5-1-2-9-27(21)23/h1-3,5-7,9-13,24,26,29,32H,4,8,14-20H2
• InChIKey: YZDRPUZFYBJJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(naphthalen-1-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[(naphthalen-1-ylmethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-(4-{4-[(1-naphthylmethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2920183
• LogD (pH = 7.4): 0.97980535
• Log P: 3.5124526
• 摩尔折射率: 134.0811 cm^3
• 极化性: 52.384506 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 3.77
• LOG S: -5.78
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5