[1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine

• ChemBase编号: 735958
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1Cc1ccc(c(c1)OC)OCCN1CCCCC1
• InChI: InChI=1S/C21H35N3O2/c1-25-21-15-18(17-24-12-6-3-7-19(24)16-22)8-9-20(21)26-14-13-23-10-4-2-5-11-23/h8-9,15,19H,2-7,10-14,16-17,22H2,1H3
• InChIKey: QEWIGXGUYMBLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• IUPAC传统名: [1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperidin-2-yl]methanamine
• 别名: ({1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]piperidin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1152644
• LogD (pH = 7.4): -0.5486948
• Log P: 2.58146
• 摩尔折射率: 107.4502 cm^3
• 极化性: 42.436745 Å^3
• 极化表面积: 50.96 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.02
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 8