N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]azetidine-3-carboxamide

• ChemBase编号: 523072
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: N1(CCC(CN2CC(CNC(=O)C3CNC3)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CNC1)NCC1CCN(C1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H34N4O/c1-14(2)22-7-4-15(5-8-22)12-21-6-3-16(13-21)9-20-18(23)17-10-19-11-17/h14-17,19H,3-13H2,1-2H3,(H,20,23)
• InChIKey: KLRMBPFDQYAZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)piperidin-4-yl]methyl}pyrrolidin-3-yl)methyl]azetidine-3-carboxamide
• IUPAC传统名: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide
• 别名: N-({1-[(1-isopropylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.947724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -9.885229
• LogD (pH = 7.4): -6.5358624
• Log P: 0.06482801
• 摩尔折射率: 95.29 cm^3
• 极化性: 37.48653 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.03
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6