2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 381699
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(C2CCN(Cc3cc(OCC(=O)N)ccc3)CC2)C)CCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-16(23-9-2-3-10-23)18-7-11-22(12-8-18)14-17-5-4-6-19(13-17)25-15-20(21)24/h4-6,13,16,18H,2-3,7-12,14-15H2,1H3,(H2,21,24)
• InChIKey: WNHXZJHTDSEACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.523658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.543435
• LogD (pH = 7.4): -2.4100344
• Log P: 1.7377914
• 摩尔折射率: 101.1996 cm^3
• 极化性: 39.588924 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7