methyl({[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine

• ChemBase编号: 353091
• 分子式: C36H42N4O2
• 平均质量: 562.74428
• 单一同位素质量: 562.3307766
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C36H42N4O2/c1-38(25-29-12-17-35-32(22-29)10-6-18-37-35)24-28-8-5-11-34(23-28)42-27-30-9-7-21-40(26-30)36(41)31-13-15-33(16-14-31)39-19-3-2-4-20-39/h5-6,8,10-18,22-23,30H,2-4,7,9,19-21,24-27H2,1H3
• InChIKey: ZBIJYGKQNNZRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl({[3-({1-[4-(piperidin-1-yl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl})(quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[4-(1-piperidinyl)benzoyl]-3-piperidinyl}methoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.272296
• LogD (pH = 7.4): 5.0429344
• Log P: 6.2075415
• 摩尔折射率: 171.2804 cm^3
• 极化性: 66.69001 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.92
• LOG S: -6.75
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9