3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 666753
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(c2ccc(cc2)OC)CCC(N2CCC(CCC(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O2/c1-29-23-7-5-21(6-8-23)26-18-12-22(13-19-26)25-16-10-20(11-17-25)4-9-24(28)27-14-2-3-15-27/h5-8,20,22H,2-4,9-19H2,1H3
• InChIKey: BNDHNHUFCLLJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1'-(4-methoxyphenyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7804681
• LogD (pH = 7.4): 0.17764379
• Log P: 2.7029123
• 摩尔折射率: 119.1155 cm^3
• 极化性: 45.843296 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5