dimethyl({4-[1-(3-methylbenzoyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 427761
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C(=O)c2cc(ccc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C22H28N2O/c1-17-7-6-8-20(15-17)22(25)24-14-5-4-9-21(24)19-12-10-18(11-13-19)16-23(2)3/h6-8,10-13,15,21H,4-5,9,14,16H2,1-3H3
• InChIKey: BDFRNZTVJUQHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(3-methylbenzoyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(3-methylbenzoyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[1-(3-methylbenzoyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2037162
• LogD (pH = 7.4): 2.8339744
• Log P: 4.360663
• 摩尔折射率: 104.9385 cm^3
• 极化性: 40.078564 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4