N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide

• ChemBase编号: 525622
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-11-10-23-21(17-26)19-4-2-1-3-5-19)24-20-8-6-18(7-9-20)16-25-12-14-28-15-13-25/h1-9,21,23H,10-17H2,(H,24,27)
• InChIKey: SWMKKMVMMXBDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide
• 别名: N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9755772
• Log P: 2.295971
• 摩尔折射率: 112.0465 cm^3
• 极化性: 42.953564 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.387599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76211643

Provided by Chembridge

• Log P: 0.98
• LOG S: -2.81
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2