1-(4-{4-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 824216
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)CC(CC1)N(CC)CC
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C24H37N3O4/c1-4-25(5-2)20-10-14-27(18-20)24(29)19-6-8-21(9-7-19)31-22-11-15-26(16-12-22)23(28)13-17-30-3/h6-9,20,22H,4-5,10-18H2,1-3H3
• InChIKey: HFTXHZCDZWRPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{4-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: N,N-diethyl-1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2340336
• LogD (pH = 7.4): -0.8447666
• Log P: 1.110621
• 摩尔折射率: 122.351 cm^3
• 极化性: 47.118885 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.95
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5