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

• ChemBase编号: 699432
• 分子式: C31H31ClN2O2
• 平均质量: 499.04304
• 单一同位素质量: 498.20740592
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C31H31ClN2O2/c1-33(22-26-11-5-9-24-8-2-3-14-30(24)26)21-23-7-4-13-29(19-23)36-28-15-17-34(18-16-28)31(35)25-10-6-12-27(32)20-25/h2-14,19-20,28H,15-18,21-22H2,1H3
• InChIKey: BFQBTAULHVSBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0057817
• LogD (pH = 7.4): 4.620136
• Log P: 6.182841
• 摩尔折射率: 147.3243 cm^3
• 极化性: 57.962765 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.71
• LOG S: -6.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7