N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase编号: 589280
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCN2CC(c3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C28H38N4O/c33-28(23-11-12-23)30-26-9-4-10-27(20-26)32-17-13-25(14-18-32)29-15-19-31-16-5-8-24(21-31)22-6-2-1-3-7-22/h1-4,6-7,9-10,20,23-25,29H,5,8,11-19,21H2,(H,30,33)
• InChIKey: WIMLRTUCWOMSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC传统名: N-[3-(4-{[2-(3-phenylpiperidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• 别名: N-[3-(4-{[2-(3-phenyl-1-piperidinyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.319325
• LogD (pH = 7.4): 1.5071898
• Log P: 4.110342
• 摩尔折射率: 137.6329 cm^3
• 极化性: 52.543983 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.67
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8