3-(1-methylcyclopropyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 418339
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CCC2(CC2)C)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCC1(C)CC1
• InChI: InChI=1S/C22H33N3O/c1-22(11-12-22)10-9-21(26)25-13-5-8-20(18-25)24-16-14-23(15-17-24)19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-18H2,1H3
• InChIKey: GILAQRXMACERSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylcyclopropyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylcyclopropyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1133617
• LogD (pH = 7.4): 2.834783
• Log P: 3.3525262
• 摩尔折射率: 107.0886 cm^3
• 极化性: 41.49388 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5