N-[1-(cyclohexylmethyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide

• ChemBase编号: 578119
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: C(=O)(C1=CCCCC1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N2O/c22-19(17-10-5-2-6-11-17)20-18-12-7-13-21(15-18)14-16-8-3-1-4-9-16/h10,16,18H,1-9,11-15H2,(H,20,22)
• InChIKey: SBGKMQIBZGFMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.085579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4303795
• LogD (pH = 7.4): 1.858688
• Log P: 3.75577
• 摩尔折射率: 92.416 cm^3
• 极化性: 36.04178 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4