N-cyclopentyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide

• ChemBase编号: 756670
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(c(ncc1)C1CCN(C(C(=O)NC2CCCC2)C)CC1)CC1CC1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1nccn1CC1CC1)C)NC1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-15(20(25)22-18-4-2-3-5-18)23-11-8-17(9-12-23)19-21-10-13-24(19)14-16-6-7-16/h10,13,15-18H,2-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: ACSQLBONRBJJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-cyclopentyl-2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}propanamide
• 别名: N-cyclopentyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.429021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6376818
• LogD (pH = 7.4): 1.7755256
• Log P: 2.2869027
• 摩尔折射率: 99.7291 cm^3
• 极化性: 38.837788 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: 2.59
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6