N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 775622
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c1-18-17-19(2)28(25-18)12-9-24-21-7-10-26(11-8-21)22-5-3-20(4-6-22)23(29)27-13-15-30-16-14-27/h3-6,17,21,24H,7-16H2,1-2H3
• InChIKey: DORVZQNYEATJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8451964
• LogD (pH = 7.4): -1.0047344
• Log P: 1.3650522
• 摩尔折射率: 131.3229 cm^3
• 极化性: 45.16496 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.58
• LOG S: -4.6
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6