1-({3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 770342
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(C(=O)N)CN(Cc2c(c(OC)ccc2)OCCN2CCOCC2)CCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H31N3O4/c1-25-18-6-2-4-16(14-23-7-3-5-17(15-23)20(21)24)19(18)27-13-10-22-8-11-26-12-9-22/h2,4,6,17H,3,5,7-15H2,1H3,(H2,21,24)
• InChIKey: AIFBLGCDOMLJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.798301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6320517
• LogD (pH = 7.4): -0.10351116
• Log P: 0.8215196
• 摩尔折射率: 104.6708 cm^3
• 极化性: 40.96448 Å^3
• 极化表面积: 77.26 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 77.26 Å^2
• 可自由旋转的化学键: 8