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

• ChemBase编号: 593864
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCN2CCCC2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C22H34N4O/c27-22(10-14-23-11-4-5-12-23)26-13-6-9-21(19-26)25-17-15-24(16-18-25)20-7-2-1-3-8-20/h1-3,7-8,21H,4-6,9-19H2
• InChIKey: NYPQPPVBGZBQAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4336247
• LogD (pH = 7.4): -0.3793555
• Log P: 2.1738214
• 摩尔折射率: 111.7076 cm^3
• 极化性: 43.01849 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.06
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5