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

• ChemBase编号: 608605
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2cc(CN3CCOCC3)ccc2)CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cccc(c1)CN1CCOCC1)C)C
• InChI: InChI=1S/C21H35N3O/c1-18(22(2)3)21-7-9-23(10-8-21)16-19-5-4-6-20(15-19)17-24-11-13-25-14-12-24/h4-6,15,18,21H,7-14,16-17H2,1-3H3
• InChIKey: RYWXGQOJRITUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)ethyl]amine
• 别名: N,N-dimethyl-1-{1-[3-(4-morpholinylmethyl)benzyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.2956934
• LogD (pH = 7.4): -2.0036252
• Log P: 2.5415208
• 摩尔折射率: 106.9058 cm^3
• 极化性: 41.797417 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.14
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6