1-[3-(pyrrolidin-1-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 832064
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H30N4O/c1-14-15(2)19-22(16(14)3)12-8-18(23)21-11-6-7-17(13-21)20-9-4-5-10-20/h17H,4-13H2,1-3H3
• InChIKey: SIEHDPWVCZTPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrrolidin-1-yl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyrrolidin-1-yl)piperidin-1-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 3-(1-pyrrolidinyl)-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7908766
• LogD (pH = 7.4): -0.28430286
• Log P: 1.4908708
• 摩尔折射率: 104.9147 cm^3
• 极化性: 35.798923 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4