N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide

• ChemBase编号: 626296
• 分子式: C30H44N4O2
• 平均质量: 492.69596
• 单一同位素质量: 492.34642667
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N(CC2CN(CC2)CCOC)C)CC1
• Canonical SMILES: COCCN1CCC(C1)CN(C1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C30H44N4O2/c1-32(23-26-14-17-33(24-26)20-21-36-2)28-15-18-34(19-16-28)29-12-7-11-27(22-29)31-30(35)13-6-10-25-8-4-3-5-9-25/h3-5,7-9,11-12,22,26,28H,6,10,13-21,23-24H2,1-2H3,(H,31,35)
• InChIKey: PSGOBEGPUBIASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• IUPAC传统名: N-{3-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• 别名: N-(3-{4-[{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}(methyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4999272
• LogD (pH = 7.4): 0.6677126
• Log P: 4.106703
• 摩尔折射率: 151.3374 cm^3
• 极化性: 57.71882 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.29
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11