methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 326775
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)C1OCCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C30H37N3O3/c1-31(23-26-10-5-9-25-8-2-3-12-28(25)26)22-24-7-4-11-27(21-24)35-20-18-32-14-16-33(17-15-32)30(34)29-13-6-19-36-29/h2-5,7-12,21,29H,6,13-20,22-23H2,1H3
• InChIKey: LKENJIPIZOLYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(3-{2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-naphthyl)-N-(3-{2-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.929493
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24528608
• LogD (pH = 7.4): 2.3868797
• Log P: 4.0072117
• 摩尔折射率: 144.2068 cm^3
• 极化性: 57.41814 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.07
• LOG S: -2.13
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9