1-{6-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-2-yl}piperidin-3-ol

• ChemBase编号: 523148
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CCC1)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCCN(CC1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17-6-7-21-18(13-17)14-19(15-25-9-4-8-24(2)11-12-25)22(23-21)26-10-3-5-20(27)16-26/h6-7,13-14,20,27H,3-5,8-12,15-16H2,1-2H3
• InChIKey: UEDFCMQZJMAZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{6-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-2-yl}piperidin-3-ol
• 别名: 1-{6-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3989065
• LogD (pH = 7.4): 1.2349701
• Log P: 2.9707618
• 摩尔折射率: 112.7243 cm^3
• 极化性: 44.19417 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.25
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3