(furan-3-ylmethyl)(methyl){[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 337899
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C30H37N3O3/c1-31(22-25-14-19-35-23-25)21-24-6-5-7-29(20-24)36-28-12-17-33(18-13-28)30(34)26-8-10-27(11-9-26)32-15-3-2-4-16-32/h5-11,14,19-20,23,28H,2-4,12-13,15-18,21-22H2,1H3
• InChIKey: JHSSYNDCMNXTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl){[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl){[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: (3-furylmethyl)methyl[3-({1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}oxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.384201
• LogD (pH = 7.4): 4.132414
• Log P: 4.687975
• 摩尔折射率: 145.1533 cm^3
• 极化性: 55.032692 Å^3
• 极化表面积: 49.16 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: 4.59
• LOG S: -5.33
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8