2-cyclopentyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 776680
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CC2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-23-18(15-24-9-11-27-12-10-24)21-22-20(23)17-7-4-8-25(14-17)19(26)13-16-5-2-3-6-16/h16-17H,2-15H2,1H3
• InChIKey: WTIGKPIYKHBIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 4-({5-[1-(cyclopentylacetyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6976908
• LogD (pH = 7.4): 0.76318806
• Log P: 0.76409036
• 摩尔折射率: 106.5304 cm^3
• 极化性: 40.582916 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5