(1,4-dioxan-2-ylmethyl)({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 529159
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(CC1OCCOC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(CC1COCCO1)C
• InChI: InChI=1S/C19H30N2O3/c1-20(14-18-15-23-9-10-24-18)12-16-5-6-19(22-2)17(11-16)13-21-7-3-4-8-21/h5-6,11,18H,3-4,7-10,12-15H2,1-2H3
• InChIKey: CBALECBWELTGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl)[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3295884
• LogD (pH = 7.4): 0.08350423
• Log P: 1.8984567
• 摩尔折射率: 96.9358 cm^3
• 极化性: 37.916145 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.02
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7