N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 337425
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(=O)NC2CN(CC3CCCCC3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O/c25-19(20(9-10-20)16-24-13-5-11-21-24)22-18-8-4-12-23(15-18)14-17-6-2-1-3-7-17/h5,11,13,17-18H,1-4,6-10,12,14-16H2,(H,22,25)
• InChIKey: BNZGWOAFEOXLGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.618307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5092385
• LogD (pH = 7.4): 0.99947006
• Log P: 2.7666023
• 摩尔折射率: 110.7129 cm^3
• 极化性: 38.99071 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6