N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 747848
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C21H37N5O/c1-16(2)24-11-7-20(8-12-24)25-10-5-6-19(15-25)21(27)22-9-13-26-18(4)14-17(3)23-26/h14,16,19-20H,5-13,15H2,1-4H3,(H,22,27)
• InChIKey: LPDMVCXVCAKZQX-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-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.650446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3708982
• LogD (pH = 7.4): -1.9242202
• Log P: 1.1966226
• 摩尔折射率: 122.287 cm^3
• 极化性: 42.92934 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: 2.03
• LOG S: -3.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5