dimethyl[1-(3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine

• ChemBase编号: 554741
• 分子式: C22H37N3
• 平均质量: 343.54928
• 单一同位素质量: 343.2987482
• SMILES: N1(Cc2cc(C(N(C)C)C)ccc2)CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C22H37N3/c1-18(23(2)3)22-7-5-6-19(16-22)17-25-14-10-21(11-15-25)20-8-12-24(4)13-9-20/h5-7,16,18,20-21H,8-15,17H2,1-4H3
• InChIKey: PWVABRFMFBGZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-{3-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.361499
• LogD (pH = 7.4): -1.8043207
• Log P: 3.384691
• 摩尔折射率: 109.9273 cm^3
• 极化性: 42.99107 Å^3
• 极化表面积: 9.72 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: 3.35
• LOG S: -3.56
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5