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

• ChemBase编号: 444485
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(C(N)(C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C18H32N6O/c1-18(2,19)17(25)24-11-7-14(8-12-24)16-21-20-15(22(16)3)13-23-9-5-4-6-10-23/h14H,4-13,19H2,1-3H3
• InChIKey: CRXNDYWXVDCDKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.47
• 极化表面积: 80.28 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.295284
• LogD (pH = 7.4): -1.4749972
• Log P: -0.10308527
• 摩尔折射率: 101.1425 cm^3
• 极化性: 38.45217 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4