1-{[3-(cyclopentyloxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 471279
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(CC(N(CCN(C)C)C)CCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1cccc(c1)OC1CCCC1)C)C
• InChI: InChI=1S/C22H37N3O/c1-23(2)14-15-24(3)20-9-7-13-25(18-20)17-19-8-6-12-22(16-19)26-21-10-4-5-11-21/h6,8,12,16,20-21H,4-5,7,9-11,13-15,17-18H2,1-3H3
• InChIKey: YKWJHTUBAYJKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[3-(cyclopentyloxy)benzyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4236357
• LogD (pH = 7.4): 0.49065074
• Log P: 3.6145267
• 摩尔折射率: 110.7265 cm^3
• 极化性: 43.630627 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: 4.81
• LOG S: -1.14
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7