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

• ChemBase编号: 711549
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CCC2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCOCC1)CCC1CC1
• InChI: InChI=1S/C19H31N5O2/c1-22-17(14-23-9-11-26-12-10-23)20-21-19(22)16-3-2-8-24(13-16)18(25)7-6-15-4-5-15/h15-16H,2-14H2,1H3
• InChIKey: FFVJJPDKPUKTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({5-[1-(3-cyclopropylpropanoyl)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): 0.2531224
• LogD (pH = 7.4): 0.3186194
• Log P: 0.3195217
• 摩尔折射率: 101.9294 cm^3
• 极化性: 38.745773 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.05
• LOG S: -2.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6