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

• ChemBase编号: 398252
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CC(CCC(=O)NC3CC3)CCC1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C26H33N3O/c1-2-29-24-8-4-3-7-22(24)23-16-20(9-13-25(23)29)18-28-15-5-6-19(17-28)10-14-26(30)27-21-11-12-21/h3-4,7-9,13,16,19,21H,2,5-6,10-12,14-15,17-18H2,1H3,(H,27,30)
• InChIKey: MXRSHIYZNTUGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.945088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9669403
• LogD (pH = 7.4): 2.4188282
• Log P: 4.279299
• 摩尔折射率: 123.0713 cm^3
• 极化性: 50.133648 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.84
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6