3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 834944
• 分子式: C18H29ClN4O2
• 平均质量: 368.90146
• 单一同位素质量: 368.19790387
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H29ClN4O2/c1-14-16(18(19)21(2)20-14)13-22-7-5-15(6-8-22)3-4-17(24)23-9-11-25-12-10-23/h15H,3-13H2,1-2H3
• InChIKey: DZOUTAIHMKXJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4300834
• LogD (pH = 7.4): 0.3164939
• Log P: 0.921118
• 摩尔折射率: 111.1496 cm^3
• 极化性: 38.504044 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.99
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5