(3S,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpyrrolidin-3-amine

• ChemBase编号: 850884
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C18H27N3O3/c1-20-12-13(19)11-17(20)18(22)21-9-7-16(8-10-21)24-15-5-3-14(23-2)4-6-15/h3-6,13,16-17H,7-12,19H2,1-2H3/t13-,17-/m0/s1
• InChIKey: KGYKMAZDUKPARL-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-1-methylpyrrolidin-3-amine
• 别名: (3S,5S)-5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-methyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1217105
• LogD (pH = 7.4): -1.7856861
• Log P: 0.16627659
• 摩尔折射率: 92.3974 cm^3
• 极化性: 36.584736 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.54
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4