N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 677212
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C20H35N5O/c1-16-14-17(2)25(22-16)11-5-9-21-20(26)18-6-4-10-24(15-18)19-7-12-23(3)13-8-19/h14,18-19H,4-13,15H2,1-3H3,(H,21,26)
• InChIKey: BTBMADQEPCSVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.938617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.646536
• LogD (pH = 7.4): -2.4759817
• Log P: 0.4831993
• 摩尔折射率: 117.985 cm^3
• 极化性: 41.08715 Å^3
• 极化表面积: 53.4 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: 1.37
• LOG S: -2.98
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6