1-[3-(phenylamino)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 367434
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-12-23-14-10-18(11-15-23)16-21(25)24-13-6-9-20(17-24)22-19-7-4-3-5-8-19/h3-5,7-8,18,20,22H,2,6,9-17H2,1H3
• InChIKey: DPPUMZOMZBRZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(phenylamino)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(phenylamino)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: N-phenyl-1-[(1-propyl-4-piperidinyl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6603527
• LogD (pH = 7.4): 0.7688379
• Log P: 2.711685
• 摩尔折射率: 105.3273 cm^3
• 极化性: 40.384403 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.95
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4