3-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 782250
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2CCN(c3cc(ccc3)C)CC2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c1-20-4-2-6-23(18-20)25-12-9-22(10-13-25)27-11-3-5-21(19-27)7-8-24(28)26-14-16-29-17-15-26/h2,4,6,18,21-22H,3,5,7-17,19H2,1H3
• InChIKey: WETQFOXHPHRTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1'-(3-methylphenyl)-3-[3-(4-morpholinyl)-3-oxopropyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6145567
• LogD (pH = 7.4): 0.50031435
• Log P: 2.8276608
• 摩尔折射率: 119.15 cm^3
• 极化性: 45.78333 Å^3
• 极化表面积: 36.02 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: 2.98
• LOG S: -3.53
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5