N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 400000
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CNC(=O)c3cnccc3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C27H30N4O/c1-2-31-25-10-4-3-9-23(25)24-15-20(11-12-26(24)31)18-30-14-6-7-21(19-30)16-29-27(32)22-8-5-13-28-17-22/h3-5,8-13,15,17,21H,2,6-7,14,16,18-19H2,1H3,(H,29,32)
• InChIKey: AMXNBNMAULRHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(9-ethylcarbazol-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({1-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55237937
• LogD (pH = 7.4): 2.127028
• Log P: 3.7814503
• 摩尔折射率: 129.7186 cm^3
• 极化性: 51.95849 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.94
• LOG S: -6.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5