2-cyclopentyl-N-(3-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 435261
• 分子式: C30H41N3O3
• 平均质量: 491.66484
• 单一同位素质量: 491.31479219
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(N2CCC(Oc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1
• InChI: InChI=1S/C30H41N3O3/c1-35-28-11-4-5-12-29(28)36-27-15-19-32(20-16-27)25-13-17-33(18-14-25)26-10-6-9-24(22-26)31-30(34)21-23-7-2-3-8-23/h4-6,9-12,22-23,25,27H,2-3,7-8,13-21H2,1H3,(H,31,34)
• InChIKey: IDKFFJPQQZCLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(3-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(3-{4-[4-(2-methoxyphenoxy)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-cyclopentyl-N-{3-[4-(2-methoxyphenoxy)-1,4'-bipiperidin-1'-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.093059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4536579
• LogD (pH = 7.4): 3.0054545
• Log P: 4.697881
• 摩尔折射率: 146.4244 cm^3
• 极化性: 56.10753 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.96
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7