N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 382288
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: C(CN(C1CN(CCc2ccccc2)CCC1)C)(CN1CCOCC1)(C)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C23H39N3O/c1-23(2,20-26-14-16-27-17-15-26)19-24(3)22-10-7-12-25(18-22)13-11-21-8-5-4-6-9-21/h4-6,8-9,22H,7,10-20H2,1-3H3
• InChIKey: PPEYNQBQDLCFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-N-methyl-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6205158
• LogD (pH = 7.4): 0.84941447
• Log P: 3.5192919
• 摩尔折射率: 115.3043 cm^3
• 极化性: 45.41783 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -0.35
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8