{1-[4-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 652062
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c5c(ccc4OC)cccc5)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C30H37N3O3/c1-36-29-13-10-23-6-2-3-7-27(23)28(29)19-31-25-14-17-32(18-15-25)26-11-8-24(9-12-26)30(35)33-16-4-5-22(20-33)21-34/h2-3,6-13,22,25,31,34H,4-5,14-21H2,1H3
• InChIKey: XJIUHUHRYCMWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(2-methoxynaphthalen-1-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {1-[4-(4-{[(2-methoxy-1-naphthyl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23838636
• LogD (pH = 7.4): 1.3932711
• Log P: 3.399536
• 摩尔折射率: 145.4843 cm^3
• 极化性: 56.722935 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.05
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6