4-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 743421
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCCC1CN1CCOCC1)Cl
• InChI: InChI=1S/C19H29ClN2O3/c1-23-18-12-19(24-2)17(20)11-15(18)13-22-6-4-3-5-16(22)14-21-7-9-25-10-8-21/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: YNVBCOPGEUBHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-{[1-(5-chloro-2,4-dimethoxybenzyl)piperidin-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48871335
• LogD (pH = 7.4): 2.2635603
• Log P: 2.913622
• 摩尔折射率: 101.2377 cm^3
• 极化性: 39.789703 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.02
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6