3-(1-methylpiperidin-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 832752
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CCN(c2ccccc2)CCC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-21-12-5-7-18(17-21)10-11-20(24)23-14-6-13-22(15-16-23)19-8-3-2-4-9-19/h2-4,8-9,18H,5-7,10-17H2,1H3
• InChIKey: DFBBXPBSQXNNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9142409
• LogD (pH = 7.4): 0.7172374
• Log P: 2.413013
• 摩尔折射率: 100.4987 cm^3
• 极化性: 38.539032 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4