1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-5-phenylpentan-1-one

• ChemBase编号: 828916
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)CCCCc1ccccc1)C)C
• InChI: InChI=1S/C22H37N3O/c1-23(2)16-10-17-24(3)21-14-9-18-25(19-21)22(26)15-8-7-13-20-11-5-4-6-12-20/h4-6,11-12,21H,7-10,13-19H2,1-3H3
• InChIKey: NLYHVQKSWKOWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-5-phenylpentan-1-one
• IUPAC传统名: 1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-5-phenylpentan-1-one
• 别名: N,N,N'-trimethyl-N'-[1-(5-phenylpentanoyl)-3-piperidinyl]-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2092192
• LogD (pH = 7.4): 0.40192294
• Log P: 3.147923
• 摩尔折射率: 110.899 cm^3
• 极化性: 43.282284 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9