1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 483984
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CCc2ccc(cc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H35N3O3/c1-21-4-6-22(7-5-21)9-11-27(31)30-12-2-3-24(19-30)29-15-13-28(14-16-29)18-23-8-10-25-26(17-23)33-20-32-25/h4-8,10,17,24H,2-3,9,11-16,18-20H2,1H3
• InChIKey: FBNXMSLBYLIFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(4-methylphenyl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(4-methylphenyl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4587349
• LogD (pH = 7.4): 3.2183309
• Log P: 3.888429
• 摩尔折射率: 130.2833 cm^3
• 极化性: 50.89442 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.01
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6