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

• ChemBase编号: 613819
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: n1(c(nnc1C1CCN(CC(N2CCOCC2)(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC(N1CCOCC1)(C)C)CN1CCCC1
• InChI: InChI=1S/C21H38N6O/c1-21(2,27-12-14-28-15-13-27)17-26-10-6-18(7-11-26)20-23-22-19(24(20)3)16-25-8-4-5-9-25/h18H,4-17H2,1-3H3
• InChIKey: CKPMKMYRRDETDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3215866
• LogD (pH = 7.4): -1.4840082
• Log P: 0.6453472
• 摩尔折射率: 115.854 cm^3
• 极化性: 44.17752 Å^3
• 极化表面积: 49.66 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.22
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 6