N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 508878
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(CNC(=O)c2ccc(N3CCCC3)cc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(19-3-5-20(6-4-19)25-11-1-2-12-25)24-17-21(18-7-9-23-10-8-18)26-13-15-28-16-14-26/h3-10,21H,1-2,11-17H2,(H,24,27)
• InChIKey: VDWAEWZRXCPTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.681441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5437468
• LogD (pH = 7.4): 1.9205023
• Log P: 1.9281154
• 摩尔折射率: 111.2222 cm^3
• 极化性: 42.16578 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.11
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6