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

• ChemBase编号: 793073
• 分子式: C17H32N6O
• 平均质量: 336.47558
• 单一同位素质量: 336.26375967
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CC(N)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC(N)(C)C)CN1CCOCC1
• InChI: InChI=1S/C17H32N6O/c1-17(2,18)13-23-6-4-5-14(11-23)16-20-19-15(21(16)3)12-22-7-9-24-10-8-22/h14H,4-13,18H2,1-3H3
• InChIKey: CJMYLFMVXXWDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-2-amine
• IUPAC传统名: 2-methyl-1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-2-amine
• 别名: (1,1-dimethyl-2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9284334
• LogD (pH = 7.4): -2.930335
• Log P: -0.42017114
• 摩尔折射率: 98.0897 cm^3
• 极化性: 37.54069 Å^3
• 极化表面积: 72.44 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -0.84
• 极化表面积: 72.44 Å^2
• 可自由旋转的化学键: 5