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

• ChemBase编号: 380928
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)C2(CC2)N)CCC1)C
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c1-21-14(12-22-7-9-25-10-8-22)19-20-15(21)13-3-2-6-23(11-13)16(24)17(18)4-5-17/h13H,2-12,18H2,1H3
• InChIKey: XNUMBBUEAJUFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9707239
• LogD (pH = 7.4): -2.2451584
• Log P: -1.3238628
• 摩尔折射率: 95.9648 cm^3
• 极化性: 36.603493 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.97
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 4