[2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine

• ChemBase编号: 426606
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(Cc2cc(CN3CCCC3)c(cc2)OC)C(CCN(C)C)CCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCCC1CCN(C)C
• InChI: InChI=1S/C22H37N3O/c1-23(2)15-11-21-8-4-5-14-25(21)17-19-9-10-22(26-3)20(16-19)18-24-12-6-7-13-24/h9-10,16,21H,4-8,11-15,17-18H2,1-3H3
• InChIKey: AEAFEKYJSQKDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine
• 别名: (2-{1-[4-methoxy-3-(1-pyrrolidinylmethyl)benzyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.825549
• LogD (pH = 7.4): -0.64500934
• Log P: 3.092903
• 摩尔折射率: 111.8443 cm^3
• 极化性: 43.626114 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: 2.74
• LOG S: -3.15
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8